Crystallography Open Database

Information card for entry 7111213

Preview

Coordinates	7111213.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	9
Chemical name	Ni(II)-7-cyano-2,3,7,8,12,13,17,18-octaethyl 10^3^-keto-benzochlorin
Formula	C40 H45 N5 Ni O
Calculated formula	C40 H45 N5 Ni O
Title of publication	A novel synthetic route to fused propenochlorin and benzochlorin photodynamic therapy probes
Authors of publication	Li, Guolin; Mehta, Ricky; Srikrishnan, Thamarapu; Nurco, Daniel J.; Tabaczynski, Walter A.; Alderfer, James L.; Smith, Kevin M.; Dougherty, Thomas J.; Pandey, Ravindra K.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	11
Pages of publication	1172
a	13.447 ± 0.003 Å
b	20.78 ± 0.004 Å
c	13.685 ± 0.003 Å
α	90°
β	113.93 ± 0.03°
γ	90°
Cell volume	3495.3 ± 1.5 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	0.0714
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.1618
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180226 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/12.	7111213.cif
96358	2014-01-29	cif/ Adding structures of 7111213, 7111214 via cif-deposit CGI script.	7111213.cif