Crystallography Open Database

Information card for entry 1554352

Preview

Coordinates	1554352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H78 B2 F8 Fe N2 O2
Calculated formula	C56 H78 B2 F8 Fe N2 O2
Title of publication	The serendipitous discovery of a readily available redox-bistable molecule derived from cyclic(alkyl)(amino)carbenes
Authors of publication	Mahoney, Janell K.; Regnier, Vianney; Romero, Erik A.; Molton, Florian; Royal, Guy; Jazzar, Rodolphe; Martin, David; Bertrand, Guy
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	13
Pages of publication	2073
a	21.6194 ± 0.0008 Å
b	10.6383 ± 0.0004 Å
c	26.8304 ± 0.001 Å
α	90°
β	95.299 ± 0.002°
γ	90°
Cell volume	6144.4 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.068
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
237149 (current)	2019-11-24	cif/ Adding structures of 1554351, 1554352, 1554353 via cif-deposit CGI script.	1554352.cif