Crystallography Open Database

Information card for entry 1551029

Preview

Coordinates	1551029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65.2 H70.2 Cl2.6 N6 Ni O0.4
Calculated formula	C65.2 H70.2 Cl2.6 N6 Ni O0.4
SMILES	[Ni]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c(Cl)c5)C(C#N)C#N)c(Cl)c2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.ClC(Cl)Cl.O
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	40.0152 ± 0.0008 Å
b	12.8645 ± 0.0003 Å
c	23.9666 ± 0.0006 Å
α	90°
β	102.621 ± 0.002°
γ	90°
Cell volume	12039.3 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
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	0.0851
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.2039
Weighted residual factors for all reflections included in the refinement	0.2171
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54184 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.	1551029.cif