Crystallography Open Database

Information card for entry 1547621

Preview

Coordinates	1547621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H69 N4 Ni O2 P
Calculated formula	C80 H69 N4 Ni O2 P
SMILES	[Ni]123[n]4c5c6cc4C(=c4n1c(=C(c1[n]2c(=C(c2n3c3c(c2)C2Oc7c(C=2P(C=53)C2=C6Oc3c2cccc3)cccc7)c2c(cc(cc2C)C)C)cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc4)c1c(cc(cc1C)C)C.c1ccccc1.c1ccccc1
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	17.046 ± 0.002 Å
b	11.8202 ± 0.0017 Å
c	31.451 ± 0.005 Å
α	90°
β	97.756 ± 0.004°
γ	90°
Cell volume	6279 ± 1.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.1947
Weighted residual factors for all reflections included in the refinement	0.2023
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	1547621.cif