Crystallography Open Database

Information card for entry 1547623

Preview

Coordinates	1547623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C85.77 H73.77 Cl3 N6 Ni O7.59 P S2
Calculated formula	C85.774 H73.773 Cl3.001 N6 Ni O7.591 P S2
SMILES	[Ni]123[n]4c5=C6P7(=O)c8c(n(S(=O)(=O)c9ccc(cc9)C)c9c8cccc9)c5cc4C(=c4n1c(=C(c1[n]2c(=C(c2n3c6c(c2)c2n(S(=O)(=O)c3ccc(cc3)C)c3c(c72)cccc3)c2c(cc(cc2C)C)C)cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc4)c1c(C)cc(cc1C)C.ClCCl.ClCCl.OC.OC.OC
Title of publication	Effective stabilization of a planar phosphorus(III) center embedded in a porphyrin-based fused aromatic skeleton
Authors of publication	Osuka, Atsuhiro; Fujimoto, Keisuke
Journal of publication	Chem. Sci.
Year of publication	2017
a	15.0591 ± 0.0017 Å
b	27.873 ± 0.003 Å
c	18.771 ± 0.002 Å
α	90°
β	101.374 ± 0.003°
γ	90°
Cell volume	7724.2 ± 1.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0941
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.2261
Weighted residual factors for all reflections included in the refinement	0.2385
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
201841 (current)	2017-10-07	cif/ Adding structures of 1547617, 1547618, 1547619, 1547620, 1547621, 1547622, 1547623, 1547624, 1547625, 1547626 via cif-deposit CGI script.	1547623.cif