Crystallography Open Database

Information card for entry 4087932

Preview

Coordinates	4087932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H80 B40 Cu4 F48 N8 O16
Calculated formula	C96 H80 B40 Cu4 F48 N8 O16
Title of publication	Heterocyclic and Open-Chain Carboranes via Transition-Metal-Free C‒H Functionalization of Mono- and Diazine-N-oxides
Authors of publication	Galliamova, Lidiia A.; Varaksin, Mikhail V.; Chupakhin, Oleg N.; Slepukhin, Pavel A.; Charushin, Valery N.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	21
Pages of publication	5285
a	12.3972 ± 0.0003 Å
b	13.6503 ± 0.0003 Å
c	19.9916 ± 0.0006 Å
α	93.587 ± 0.002°
β	92.779 ± 0.002°
γ	94.252 ± 0.002°
Cell volume	3362.37 ± 0.15 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1471
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237133 (current)	2019-11-24	cif/ Adding structures of 4087931, 4087932, 4087933 via cif-deposit CGI script.	4087932.cif