Crystallography Open Database

Information card for entry 1547682

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Structure parameters

Formula	C31 H27 Cl3 N4 S2 Se2
Calculated formula	C31 H27 Cl3 N4 S2 Se2
SMILES	[se]1c(Sc2ccc(C(C)(C)C)cc2)nc2c(C#N)c(C#N)c3nc([se]c3c12)Sc1ccc(cc1)C(C)(C)C.ClC(Cl)Cl
Title of publication	Catalysis with chalcogen bonds: neutral benzodiselenazole scaffolds with high-precision selenium donors of variable strength
Authors of publication	Benz, Sebastian; Mareda, Jiri; Besnard, Céline; Sakai, Naomi; Matile, Stefan
Journal of publication	Chem. Sci.
Year of publication	2017
a	17.9134 ± 0.0002 Å
b	11.5319 ± 0.0001 Å
c	18.2586 ± 0.0002 Å
α	90°
β	117.23 ± 0.001°
γ	90°
Cell volume	3353.78 ± 0.07 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
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	0.0423
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547682.cif
202040	2017-10-17	cif/ Adding structures of 1547682 via cif-deposit CGI script.	1547682.cif