Crystallography Open Database

Information card for entry 7055693

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Structure parameters

Formula	C12 H10 Cl2 Se
Calculated formula	C12 H10 Cl2 Se
SMILES	[Se](Cl)(Cl)(c1ccccc1)c1ccccc1
Title of publication	Organoselenium-catalyzed vicinal dichlorination of unsaturated phosphonates
Authors of publication	Zeng, Xianghua; Gong, Chunhua; Zhang, Junyong; Xie, Jingli
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	9
Pages of publication	7866
a	17.7839 ± 0.0006 Å
b	7.6076 ± 0.0003 Å
c	17.9304 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2425.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0564
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1395
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7055693.cif
186454	2016-09-10	cif/ Updating files of 7055693, 7055694 Original log message: Adding full bibliography for 7055693--7055694.cif.	7055693.cif
184550	2016-07-20	cif/ Adding structures of 7055693, 7055694 via cif-deposit CGI script.	7055693.cif