Crystallography Open Database

Information card for entry 7123805

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Structure parameters

Formula	C45 H77 B Ca N4 O
Calculated formula	C45 H77 B Ca N4 O
Title of publication	Stoichiometric reactions and catalytic dehydrogenations of amine-boranes with calcium aryloxide
Authors of publication	Zheng, Xizhou; Huang, Jiasu; Yao, Yingming; Xu, Xin
Journal of publication	Chemical Communications
Year of publication	2019
a	10.5271 ± 0.0007 Å
b	18.2281 ± 0.001 Å
c	12.1212 ± 0.0007 Å
α	90°
β	103.731 ± 0.002°
γ	90°
Cell volume	2259.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7123805.cif
216906	2019-07-10	cif/ Adding structures of 7123804, 7123805, 7123806, 7123807, 7123808 via cif-deposit CGI script.	7123805.cif