Crystallography Open Database

Information card for entry 4126591

Preview

Coordinates	4126591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H60 Cu2 F10 N4
Calculated formula	C96 H60 Cu2 F10 N4
SMILES	c12ccc3C(=c4ccc5n4[Cu]4([n]13)c1c(C=C5c3c(cc(cc3C)C)C)ccc3c1c1c4c(ccc1c1c4c5c6c(C(=c7ccc8=C(c9ccc%10[n]9[Cu]6(n78)c6c5c(ccc6C=%10c5c(cc(cc5C)C)C)c31)c1c(F)c(F)c(F)c(F)c1F)c1c(cc(cc1C)C)C)cc4)C=2c1c(cc(cc1C)C)C)c1c(F)c(F)c(F)c(F)c1F
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	21.6091 ± 0.0005 Å
b	12.366 ± 0.0003 Å
c	17.1126 ± 0.0004 Å
α	90°
β	99.589 ± 0.002°
γ	90°
Cell volume	4508.91 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1081
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.2175
Weighted residual factors for all reflections included in the refinement	0.2454
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
201999 (current)	2017-10-14	cif/ Adding structures of 4126591 via cif-deposit CGI script.	4126591.cif