Crystallography Open Database

Information card for entry 7123804

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Coordinates	7123804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H102 Ca2 N6 O2
Calculated formula	C66 H102 Ca2 N6 O2
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	11.6129 ± 0.0005 Å
b	12.0953 ± 0.0005 Å
c	13.3673 ± 0.0005 Å
α	99.785 ± 0.001°
β	107.232 ± 0.001°
γ	110.183 ± 0.001°
Cell volume	1603.75 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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