Crystallography Open Database

Information card for entry 7027425

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Structure parameters

Formula	C6 H18 I2 N3 P S
Calculated formula	C6 H18 I2 N3 P S
SMILES	CN(P(=[S][I]I)(N(C)C)N(C)C)C
Title of publication	The reaction of the tertiary phosphine sulfides R3PS (R = Ph, Me2N or C6H11) with X2 (X2 = I2, Br2, IBr or ICl); structural characterisation of the CT complexes (Me2N)3PSI2 and Ph3PS(I0.89Br0.11)Br and the ionic compound [{(Me2N)3PS}2S]2+ 2[Br3]−
Authors of publication	Cross, Wendy I.; Godfrey, Stephen M.; Jackson, Sheena L.; McAuliffe, Charles A.; Pritchard, Robin G.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	13
Pages of publication	2225
a	10.878 ± 0.0013 Å
b	9.0848 ± 0.0009 Å
c	14.213 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1404.6 ± 0.3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	6
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.187
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7027425.cif
179980	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/74.	7027425.cif
95364	2014-01-28	cif/ Adding structures of 7027425, 7027426, 7027427 via cif-deposit CGI script.	7027425.cif