Crystallography Open Database

Information card for entry 7111214

Preview

Coordinates	7111214.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	11
Chemical name	7-amido- 2,3,7,12,13,17,18,10^3^-octaethyl-benzochlorin
Formula	C40 H49 N5 O
Calculated formula	C40 H49 N5 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	19.084 ± 0.004 Å
b	27.306 ± 0.006 Å
c	15.113 ± 0.003 Å
α	90°
β	116.21 ± 0.03°
γ	90°
Cell volume	7066 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2245
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1608
Weighted residual factors for all reflections included in the refinement	0.2428
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	7111214.cif
96358	2014-01-29	cif/ Adding structures of 7111213, 7111214 via cif-deposit CGI script.	7111214.cif