Crystallography Open Database

Information card for entry 8106545

Preview

Coordinates	8106545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H47 N7 O3 Zn
Calculated formula	C67 H47 N7 O3 Zn
SMILES	[Zn]123([n]4c5=C(c6n1c(C(=c1[n]2c(C(=c2n3c(=C(c4cc5)c3ccccc3)cc2)c2c3ccccc3ccc2O)cc1)c1ccc(O)cc1)cc6)c1c(O)ccc2ccccc12)[n]1ccccc1.n1ccccc1.c1ccccn1
Title of publication	Crystal structure of (5,15-cis-bis(2-hydroxy-1-naphthyl)-10-phenyl-20-(4-hydroxyphenyl)-porphyrinato)-(pyridine)-zinc(ii) pyridine solvate, C67H47N7O3Zn
Authors of publication	Liguo, Yang; Xin, Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	387 - 389
a	11.8802 ± 0.0004 Å
b	20.2309 ± 0.0006 Å
c	22.3328 ± 0.0006 Å
α	90°
β	101.649 ± 0.003°
γ	90°
Cell volume	5257.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1085
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1433
Weighted residual factors for all reflections included in the refinement	0.1588
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280521 (current)	2023-01-23	cif/ Adding structures of 8106545 via cif-deposit CGI script.	8106545.cif