Crystallography Open Database

Information card for entry 4131753

Preview

Coordinates	4131753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C174 H222 B6 Fe K N6 O12
Calculated formula	C174 H222 B6 Fe K N6 O12
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	29.65 ± 0.0018 Å
b	17.669 ± 0.0012 Å
c	31.499 ± 0.002 Å
α	90°
β	105.974 ± 0.002°
γ	90°
Cell volume	15864.7 ± 1.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1731
Weighted residual factors for all reflections included in the refinement	0.1844
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
241921 (current)	2019-11-25	cif/ Adding structures of 4131753 via cif-deposit CGI script.	4131753.cif