Crystallography Open Database

Information card for entry 1547617

Preview

Coordinates	1547617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C132 H118 Cl12 N8 Ni2 P2
Calculated formula	C132 H118 Cl12 N8 Ni2 P2
SMILES	[Ni]1234[P]56C7=c8n9[Ni]%10%11([P]%12%13C%14=c%15[n]1c(cc%15c1c%12cccc1)C(=c1n2c(=C(c2[n]3c(=C(c3n4c%14c(c3)c3c%13cccc3)c3c(cc(cc3C)C)C)cc2)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc1)c1c(cc(cc1C)C)C)[n]1c(C(=c9cc8c2c5cccc2)c2c(cc(cc2C)C)C)ccc1=C(c1n%10c(cc1)C(=c1[n]%11c7c(c1)c1c6cccc1)c1c(cc(cc1C)C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
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	12.6212 ± 0.0019 Å
b	16.587 ± 0.002 Å
c	27.567 ± 0.004 Å
α	90°
β	95.009 ± 0.003°
γ	90°
Cell volume	5749.1 ± 1.4 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	0.0835
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.2098
Weighted residual factors for all reflections included in the refinement	0.2218
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
217633 (current)	2019-08-21	cif/1: Fixing Z values and formulae	1547617.cif
201841	2017-10-07	cif/ Adding structures of 1547617, 1547618, 1547619, 1547620, 1547621, 1547622, 1547623, 1547624, 1547625, 1547626 via cif-deposit CGI script.	1547617.cif