Crystallography Open Database

Information card for entry 7701477

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Structure parameters

Formula	C7 H6 Br P S2
Calculated formula	C7 H6 Br P S2
Title of publication	Structure-property-reactivity studies on dithiaphospholes
Authors of publication	Ould, Darren; Tran, Thao Thi-Phuong; Rawson, Jeremy Michael; Melen, Rebecca
Journal of publication	Dalton Transactions
Year of publication	2019
a	8.1065 ± 0.0005 Å
b	8.4575 ± 0.0005 Å
c	13.4463 ± 0.0008 Å
α	90°
β	93.273 ± 0.006°
γ	90°
Cell volume	920.38 ± 0.1 Å³
Cell temperature	423 ± 2 K
Ambient diffraction temperature	423 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	7701477.cif
223275	2019-11-05	cif/ Adding structures of 7701475, 7701476, 7701477, 7701478, 7701479, 7701480, 7701481, 7701482, 7701483 via cif-deposit CGI script.	7701477.cif