Crystallography Open Database

Information card for entry 1547618

Preview

Coordinates	1547618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H69 N4 Ni P S2
Calculated formula	C74 H69 N4 Ni P S2
SMILES	[Ni]123[n]4c5c6cc4C(=c4n1c(=C(c1[n]2c(=C(c2n3c3c(c2)c2sc(cc2P(c53)c2c6sc(c2)C)C)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	12.9016 ± 0.0019 Å
b	16.642 ± 0.002 Å
c	28.249 ± 0.005 Å
α	90°
β	95.324 ± 0.006°
γ	90°
Cell volume	6039.1 ± 1.6 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	0.0606
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1562
Weighted residual factors for all reflections included in the refinement	0.1609
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	1547618.cif