Crystallography Open Database

Information card for entry 4345982

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Coordinates	4345982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C124 H96 B12 F72 N O12
Calculated formula	C124 H96 B12 F72 N O12
Title of publication	Rapid Synthesis of Redox-Active Dodecaborane B12(OR)12 Clusters Under Ambient Conditions
Authors of publication	Alex I. Wixtrom; Yanwu Shao; Dahee Jung; Charles W. Machan; Shaunt N. Kevork; Elaine A. Qian; Jonathan C. Axtell; Saeed I. Khan; Clifford P. Kubiak; Alexander M. Spokoyny
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Pages of publication	711 - 717
a	13.9085 ± 0.0003 Å
b	38.6574 ± 0.0007 Å
c	25.437 ± 0.0004 Å
α	90°
β	97.1607 ± 0.001°
γ	90°
Cell volume	13569.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0985
Residual factor for significantly intense reflections	0.089
Weighted residual factors for significantly intense reflections	0.2408
Weighted residual factors for all reflections included in the refinement	0.2551
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
205225 (current)	2018-01-15	cif/ Adding structures of 4345982 via cif-deposit CGI script.	4345982.cif