Crystallography Open Database

Information card for entry 1551031

Preview

Coordinates	1551031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H73 Br Cl2 N6 Ni
Calculated formula	C66 H73 Br Cl2 N6 Ni
SMILES	Brc1c2=Cc3[n]4[Ni]56n2c(=C(c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2[n]5c(=C(c5n6c(C(=c4cc3C(C#N)C#N)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)cc5)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)cc2)c1.ClCCl
Title of publication	Stable radical versus reversible σ-bond formation of (porphyrinyl)dicyanomethyl radicals
Authors of publication	Osuka, Atsuhiro; Shimizu, Daiki; Furukawa, Ko; Adinarayana, Bellamkonda
Journal of publication	Chemical Science
Year of publication	2019
a	11.3078 ± 0.0007 Å
b	21.1896 ± 0.0011 Å
c	25.4949 ± 0.0017 Å
α	90°
β	100.698 ± 0.003°
γ	90°
Cell volume	6002.6 ± 0.6 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0863
Residual factor for significantly intense reflections	0.0819
Weighted residual factors for significantly intense reflections	0.2541
Weighted residual factors for all reflections included in the refinement	0.2591
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
215122 (current)	2019-05-14	cif/ Adding structures of 1551029, 1551030, 1551031, 1551032, 1551033 via cif-deposit CGI script.	1551031.cif