Crystallography Open Database

Information card for entry 4133010

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Coordinates	4133010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H59 B11 Br5 N O2
Calculated formula	C45 H59 B11 Br5 N O2
Title of publication	Palladium-Catalyzed Selective Five-Fold Cascade Arylation of the 12-Vertex Monocarborane Anion by B-H Activation.
Authors of publication	Lin, Furong; Yu, Jing-Lu; Shen, Yunjun; Zhang, Shuo-Qing; Spingler, Bernhard; Liu, Jiyong; Hong, Xin; Duttwyler, Simon
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	42
Pages of publication	13798 - 13807
a	7.236 ± 0.0003 Å
b	26.5714 ± 0.0013 Å
c	26.8768 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5167.6 ± 0.4 Å³
Cell temperature	137.1 K
Ambient diffraction temperature	137.1 K
Number of distinct elements	6
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.0998
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.1537
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	1.184
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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