Crystallography Open Database

Information card for entry 7115191

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Structure parameters

Formula	C22 H18 B2 Cu F8 N10
Calculated formula	C22 H18 B2 Cu F8 N10
SMILES	[Cu]1234([n]5c(n6ccc[n]46)cccc5n4[n]2ccc4)[n]2c(n4[n]3ccc4)cccc2n2[n]1ccc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	A solid-state phase transition at 41 K involving the cooperative ordering of a fluxional pseudo-Jahn–Teller CuII system
Authors of publication	Leech, Michael A.; Howard, Judith A. K.; Dahaoui, Slimane; Solanki, Nayan K.; Halcrow, Malcolm A.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	22
Pages of publication	2245
a	8.4047 ± 0.0006 Å
b	25.3897 ± 0.0018 Å
c	18.6676 ± 0.0013 Å
α	90°
β	97.205 ± 0.001°
γ	90°
Cell volume	3952.1 ± 0.5 Å³
Cell temperature	31.5 ± 0.2 K
Ambient diffraction temperature	31.5 ± 0.2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7115191.cif
180265	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/51.	7115191.cif
120129	2014-07-12	cif/ Adding structures of 7115190, 7115191 via cif-deposit CGI script.	7115191.cif