Crystallography Open Database

Information card for entry 7705500

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Structure parameters

Formula	C5 H4 S3 Se
Calculated formula	C5 H4 S3 Se
SMILES	[Se]1C2SC(=S)SC=2CC1
Title of publication	Conducting neutral gold bisdithiolene complex [Au(dspdt)<sub>2</sub>]˙.
Authors of publication	Velho, Mariana F. G.; Silva, Rafaela A. L.; Brotas, Graça; Lopes, Elsa B.; Santos, Isabel C.; Charas, Ana; Belo, Dulce; Almeida, Manuel
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	39
Pages of publication	13737 - 13743
a	7.4929 ± 0.0002 Å
b	11.727 ± 0.0003 Å
c	16.9268 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1487.35 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0214
Residual factor for significantly intense reflections	0.0184
Weighted residual factors for significantly intense reflections	0.0449
Weighted residual factors for all reflections included in the refinement	0.0458
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7705500.cif
258821	2020-11-06	cif/ Updating files of 7705500, 7705501, 7705502 Original log message: Adding full bibliography for 7705500--7705502.cif.	7705500.cif
256698	2020-09-24	cif/ Adding structures of 7705500, 7705501, 7705502 via cif-deposit CGI script.	7705500.cif