C 33 H 31 N 2 O 2 P 1 S 2

DSpace/Manakin Repository

C 33 H 31 N 2 O 2 P 1 S 2

dc.contributor Henry S Rzepa
dc.date.accessioned 2012-03-23T06:55:03Z
dc.date.available 2012-03-23T06:55:03Z
dc.date.issued 2012-03-23T06:55:03Z
dc.identifier InChI=1S/C33H32N2O2PS2/c1-31(2)27-22-14-15-23-28(27)35-29(36)32(3)34(4)30(37)33(31,35)39-40(32)38(24-16-8-5-9-17-24,25-18-10-6-11-19-25)26-20-12-7-13-21-26/h5-23,38H,1-4H3/t32-,33+/m1/s1
dc.identifier InChIKey=HPTJHMGKPZEZCZ-SAIUNTKASA-N
dc.identifier.uri http://hdl.handle.net/10042/to-13699
dc.identifier.uri http://dx.doi.org/10.14469/ch/13672
dc.description.uri Poland
dc.description.uri SS TS1 normal
dc.format.extent 4375 bytes
dc.format.extent 2254283 bytes
dc.format.extent 21547445 bytes
dc.format.extent 9392 bytes
dc.format.extent 224 bytes
dc.format.extent 91 bytes
dc.format.extent 0 bytes
dc.format.extent 7 bytes
dc.format.extent 13 bytes
dc.format.extent 13281 bytes
dc.format.extent 20145 bytes
dc.format.extent 13956 bytes
dc.format.mimetype chemical/x-gaussian-input
dc.format.mimetype chemical/x-gaussian-log
dc.format.mimetype chemical/x-gaussian-checkpoint
dc.format.mimetype chemical/x-cml
dc.format.mimetype chemical/x-inchi
dc.format.mimetype chemical/x-smiles
dc.format.mimetype application/octet-stream
dc.format.mimetype text/plain
dc.format.mimetype text/plain
dc.format.mimetype chemical/x-cml
dc.format.mimetype chemical/x-cml
dc.format.mimetype application/xml
dc.language.iso en_US
dc.publisher Imperial College London
dc.rights.uri Henry S Rzepa
dc.subject.ddc InChI=1S/C33H32N2O2PS2/c1-31(2)27-22-14-15-23-28(27)35-29(36)32(3)34(4)30(37)33(31,35)39-40(32)38(24-16-8-5-9-17-24,25-18-10-6-11-19-25)26-20-12-7-13-21-26/h5-23,38H,1-4H3/t32-,33+/m1/s1
dc.subject.ddc InChIKey=HPTJHMGKPZEZCZ-SAIUNTKASA-N
dc.subject.ddc c12c(C([C@]34N1C(=O)[C@@](N(C3=O)C)(C)[S@](S4)[P@@](c1ccccc1)(c1ccccc1)c1ccccc1)(C)C)cccc2
dc.subject.ddc CX1-27-11-1
dc.subject.ddc FTS
dc.subject.ddc RwB97XD
dc.subject.ddc 6-311G(d,p)
dc.subject.ddc cpcm
dc.subject.ddc EM64L-G09RevC.01
dc.subject.ddc 1-A
dc.subject.ddc -2673.7849054
dc.subject.ddc 5.274e-09
dc.subject.ddc 6.018e-06
dc.subject.ddc X(C33H31N2O2P1S2)
dc.subject.ddc CX1-27-11-1
dc.subject.ddc Freq
dc.subject.ddc RwB97XD
dc.subject.ddc 6-311G(d,p)
dc.subject.ddc Check
dc.subject.ddc EM64L-G09RevC.01
dc.subject.ddc 1-A
dc.subject.ddc -2673.7849054
dc.subject.ddc 2.292e-09
dc.subject.ddc 6.016e-06
dc.subject.ddc 778.6055059,-27.0317479,568.9338273,87.6703044,33.9675888,548.995156
dc.subject.ddc X(C33H31N2O2P1S2)
dc.title C 33 H 31 N 2 O 2 P 1 S 2
dc.type Gaussian job archive


Files in this item

Files Size Format View
input.gjf 4.272Kb chemical/x-gaussian-input View/Open
logfile.out 2.149Mb chemical/x-gaussian-log View/Open
checkpoint.fchk 20.54Mb chemical/x-gaussian-checkpoint View/Open
cml.xml 9.171Kb chemical/x-cml View/Open
inchi.txt 224bytes chemical/x-inchi View/Open
smiles.txt 91bytes chemical/x-smiles View/Open
wavefunction.wfn 0bytes chemical/x-wavefunction View/Open
project.txt 7bytes Text file View/Open
description.txt 13bytes Text file View/Open
archive-cml-1.xml 12.96Kb chemical/x-cml View/Open
archive-cml-2.xml 19.67Kb chemical/x-cml View/Open

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