Crystallography Open Database

Information card for entry 4519160

4519159 << 4519160 >> 4519161

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Coordinates	4519160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H67 B10 N5 O6
Calculated formula	C93 H67 B10 N5 O6
Title of publication	Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes
Authors of publication	Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	22
Pages of publication	14047 - 14057
a	10.816 ± 0.0018 Å
b	16.257 ± 0.003 Å
c	21.721 ± 0.004 Å
α	100.657 ± 0.01°
β	92.975 ± 0.011°
γ	92.071 ± 0.011°
Cell volume	3744.3 ± 1.2 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 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	0.2533
Residual factor for significantly intense reflections	0.1008
Weighted residual factors for significantly intense reflections	0.2114
Weighted residual factors for all reflections included in the refinement	0.2683
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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