Crystallography Open Database

Information card for entry 7233956

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Structure parameters

Formula	C31.5 H29 B Cl Cu F4 N5 P
Calculated formula	C31.5 H29 B Cl Cu F4 N5 P
SMILES	[Cu]12([n]3c(cccc3Cn3[n]1ccc3)Cn1[n]2ccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].C(Cl)Cl
Title of publication	Phosphorescent Cu(I) complexes based on bis(pyrazol-1-yl-methyl)-pyridine derivatives for organic light-emitting diodes
Authors of publication	Fengshou Wu; Jie Li; Hongbo Tong; Zaoying Li; Chihaya Adachi; Adam Langlois; Pierre D. Harvey; Li Liu; Wai-Yeung Wong; Wai-Kwok Wong; Xunjin Zhu
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	138 - 146
a	10.47 ± 0.003 Å
b	15.697 ± 0.004 Å
c	39.879 ± 0.011 Å
α	90°
β	91.893 ± 0.004°
γ	90°
Cell volume	6550 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0841
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7233956.cif
294326	2024-09-02	cif/7: Fixing some Z values and formulae	7233956.cif
218539	2019-09-19	cif/ Adding structures of 7233956 via cif-deposit CGI script.	7233956.cif