Crystallography Open Database

Information card for entry 4131754

Preview

Coordinates	4131754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C138 H150 B6 Fe N6
Calculated formula	C138 H150 B6 Fe N6
Title of publication	Isolable Borane-Based Diradical and Triradical Fused by a Diamagnetic Transition Metal Ion.
Authors of publication	Wang, Lei; Li, Jing; Zhang, Li; Fang, Yong; Chen, Chao; Zhao, Yue; Song, You; Deng, Liang; Tan, Gengwen; Wang, Xinping; Power, Philip P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	49
Pages of publication	17723 - 17726
a	14.0035 ± 0.0012 Å
b	17.0728 ± 0.0014 Å
c	28.873 ± 0.002 Å
α	82.992 ± 0.002°
β	82.381 ± 0.003°
γ	73.241 ± 0.003°
Cell volume	6525.8 ± 0.9 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1432
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.1897
Weighted residual factors for all reflections included in the refinement	0.2228
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
241922 (current)	2019-11-25	cif/ Adding structures of 4131754 via cif-deposit CGI script.	4131754.cif