Crystallography Open Database

Information card for entry 1547619

Preview

Coordinates	1547619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H57 Cl20 N4 Ni O5 P S2
Calculated formula	C73 H57 Cl20 N4 Ni O5 P S2
SMILES	[Ni]123n4c5=C6P7(=O)C8=C(S(=O)(=O)c9c8cccc9)c5cc4=C(c4[n]1c(=C(c1n2c(cc1)C(=c1[n]3c6c(c1)C1S(=O)(=O)c2c(C7=1)cccc2)c1c(cc(cc1C)C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc4)c1c(cc(cc1C)C)C.C(Cl)(Cl)(Cl)Cl.C(Cl)(Cl)(Cl)Cl.C(Cl)(Cl)(Cl)Cl.C(Cl)(Cl)(Cl)Cl.C(Cl)(Cl)(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	14.5544 ± 0.0007 Å
b	16.058 ± 0.0005 Å
c	19.2527 ± 0.0017 Å
α	80.162 ± 0.001°
β	86.521 ± 0.012°
γ	67.319 ± 0.008°
Cell volume	4090.5 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1547619.cif