Crystallography Open Database

Information card for entry 4116117

Preview

Coordinates	4116117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H30 N4
Calculated formula	C44 H30 N4
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	10.464 ± 0.001 Å
b	12.395 ± 0.001 Å
c	6.433 ± 0.0006 Å
α	99.332 ± 0.008°
β	101.209 ± 0.009°
γ	95.744 ± 0.008°
Cell volume	800.12 ± 0.13 Å³
Cell temperature	293.2 K
Ambient diffraction temperature	293.2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.044
Goodness-of-fit parameter for all reflections	1.144
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoK\Ja
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.	4116117.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116117.cif
70695	2013-01-03	cif/ Adding structures of 4116117 via cif-deposit CGI script.	4116117.cif