Crystallography Open Database

Information card for entry 1551032

Preview

Coordinates	1551032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66.5 H72 Cl5 N6 Ni
Calculated formula	C66.5 H71 Cl5 N6 Ni
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.ClCCl.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	14.2135 ± 0.0004 Å
b	17.6443 ± 0.0008 Å
c	26.4127 ± 0.0011 Å
α	76.353 ± 0.004°
β	82.03 ± 0.003°
γ	78.35 ± 0.003°
Cell volume	6275.5 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1945
Residual factor for significantly intense reflections	0.1495
Weighted residual factors for significantly intense reflections	0.3772
Weighted residual factors for all reflections included in the refinement	0.4111
Goodness-of-fit parameter for all reflections included in the refinement	1.42
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
217633 (current)	2019-08-21	cif/1: Fixing Z values and formulae	1551032.cif
215122	2019-05-14	cif/ Adding structures of 1551029, 1551030, 1551031, 1551032, 1551033 via cif-deposit CGI script.	1551032.cif