Crystallography Open Database

Information card for entry 4328584

Preview

Coordinates	4328584.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	nickel(II) 3,18-diphenyl-8,13-di-p-tolyl-20-thiaethyneporphyrin
Formula	C45 H32 Cl2 N2 Ni S
Calculated formula	C45 H32 Cl2 N2 Ni S
Title of publication	Nickel(II) and Palladium(II) Thiaethyneporphyrins. Intramolecular Metal(II)-η2-CC Interaction inside a Porphyrinoid Frame
Authors of publication	Elżbieta Nojman; Anna Berlicka; Ludmiła Szterenberg; Lechosław Latos-Grażyński
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	3247 - 3260
a	8.47 ± 0.002 Å
b	24.6 ± 0.005 Å
c	16.7 ± 0.003 Å
α	90°
β	99.9 ± 0.03°
γ	90°
Cell volume	3427.8 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1345
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	0.89
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179388 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/85.	4328584.cif
77562	2013-03-28	cif/ Adding structures of 4328584 via cif-deposit CGI script.	4328584.cif