Crystallography Open Database

Information card for entry 7114833

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Structure parameters

Formula	C36 H79 Cl3 N16 O14
Calculated formula	C36 H79 Cl3 N16 O14
Title of publication	Novel highly symmetrical cube-shaped cation with 16-nitrogen donors
Authors of publication	Bing-guang, Zhang; Hong, Mo; Chun-ying, Duan; Cheng, He; Qing-jin, Meng; Zhe-ming, Wang; Chun-hua, Yan
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	24
Pages of publication	2652
a	11.483 ± 0.002 Å
b	16.512 ± 0.003 Å
c	13.051 ± 0.003 Å
α	90°
β	94.82 ± 0.03°
γ	90°
Cell volume	2465.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.131
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.1759
Weighted residual factors for all reflections included in the refinement	0.1902
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7114833.cif
180262	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/48.	7114833.cif
118364	2014-06-30	cif/ Adding structures of 7114833 via cif-deposit CGI script.	7114833.cif