Crystallography Open Database

Information card for entry 4116118

Preview

Coordinates	4116118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H50 Cl4 N4
Calculated formula	C40 H50 Cl4 N4
SMILES	c12nc(=C(c3ccc(C(=c4nc(C(=c5ccc(=C1CCCCCCl)[nH]5)CCCCCCl)cc4)CCCCCCl)[nH]3)CCCCCCl)cc2
Title of publication	Factors Influencing Self-Aggregation Tendencies of Cationic Porphyrins in Aqueous Solution
Authors of publication	Koji Kano; Kazuya Fukuda; Hideo Wakami; Ryuhei Nishiyabu; Robert F. Pasternack
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	7494 - 7502
a	37.314 ± 0.004 Å
b	5.008 ± 0.005 Å
c	25.474 ± 0.005 Å
α	90°
β	127.184 ± 0.007°
γ	90°
Cell volume	3793 ± 4 Å³
Cell 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 significantly intense reflections	0
Weighted residual factors for all reflections included in the refinement	0.051
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116118.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116118.cif
70696	2013-01-03	cif/ Adding structures of 4116118 via cif-deposit CGI script.	4116118.cif