Crystallography Open Database

Information card for entry 1551033

Preview

Coordinates	1551033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H100 I2 N12 Ni2
Calculated formula	C110 H100 I2 N12 Ni2
SMILES	Ic1c2=Cc3n4[Ni]56[n]2c(C(=c2n6c(=C(c6cc(cc(c6)C(C)(C)C)C(C)(C)C)c6[n]5c(=C(c4cc3C(C#N)(C#N)C(c3c4[n]5[Ni]78n9c(=C4)c(I)cc9=C(c4[n]8c(=C(c8n7c(C(=c5c3)c3c(C)cc(cc3C)C)cc8)c3cc(C(C)(C)C)cc(c3)C(C)(C)C)cc4)c3c(cc(cc3C)C)C)(C#N)C#N)c3c(cc(cc3C)C)C)cc6)cc2)c2c(cc(cc2C)C)C)c1
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	16.4887 ± 0.0002 Å
b	17.6517 ± 0.0002 Å
c	18.6605 ± 0.0002 Å
α	82.386 ± 0.001°
β	73.352 ± 0.001°
γ	69.529 ± 0.001°
Cell volume	4871.78 ± 0.1 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	0.087
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1871
Weighted residual factors for all reflections included in the refinement	0.2004
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1551033.cif