Crystallography Open Database

Information card for entry 4348342

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Structure parameters

Formula	C32 H20 B2 Cu3 F8 N12
Calculated formula	C32 H20 B2 Cu3 F8 N12
SMILES	[B](F)([F][Cu]123n4[n]5c(c6cc7c8cccc[n]8[Cu]89(n%10[n]%11c(c%12cc(c%13cccc[n]1%13)[n]2n%12[Cu]5%11n6[n]78)cc%10c1[n]9cccc1)[F][B](F)(F)F)cc4c1[n]3cccc1)(F)F
Title of publication	Planar trinuclear complexes with linear arrays of metal ions
Authors of publication	Terashima, Shotaro; Newton, Graham N.; Shiga, Takuya; Oshio, Hiroki
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	2
Pages of publication	125
a	6.262 ± 0.011 Å
b	23.89 ± 0.04 Å
c	11.132 ± 0.019 Å
α	90°
β	104.46 ± 0.03°
γ	90°
Cell volume	1613 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1059
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.2123
Weighted residual factors for all reflections included in the refinement	0.2238
Goodness-of-fit parameter for all reflections included in the refinement	1.171
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4348342.cif
232881	2019-11-23	cif/ Adding structures of 4348342, 4348343 via cif-deposit CGI script.	4348342.cif