Crystallography Open Database

Information card for entry 4126590

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Structure parameters

Formula	C96 H66 F10 N4
Calculated formula	C96 H66 F10 N4
SMILES	c12ccc(=C(c3ccc(n3)=C(c3ccc4c(c3)c3cc(ccc3c3c4c4c5c6c3ccc(C(=c3ccc(C(=c7ccc([nH]7)=C(c(c5)cc4)c4c(cc(cc4C)C)C)c4c(F)c(F)c(F)c(F)c4F)n3)c3c(cc(cc3C)C)C)c6)C=2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c2c(F)c(F)c(c(F)c2F)F)[nH]1
Title of publication	Hetero Cu(III)-Pd(II) Complex of a Dibenzo[g,p]chrysene-Fused Bis-dicarbacorrole with Stable Organic Radical Character.
Authors of publication	Ke, Xian-Sheng; Hong, Yongseok; Tu, Peiyu; He, Qing; Lynch, Vincent M.; Kim, Dongho; Sessler, Jonathan L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	29.296 ± 0.007 Å
b	12.4764 ± 0.0012 Å
c	27.728 ± 0.004 Å
α	90°
β	123.12 ± 0.02°
γ	90°
Cell volume	8488 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.185
Residual factor for significantly intense reflections	0.0899
Weighted residual factors for significantly intense reflections	0.2238
Weighted residual factors for all reflections included in the refinement	0.2937
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126590.cif
201998	2017-10-14	cif/ Adding structures of 4126590 via cif-deposit CGI script.	4126590.cif