Crystallography Open Database

Information card for entry 4115590

Preview

Coordinates	4115590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H44 N6 O2
Calculated formula	C50 H42 N6 O2
Title of publication	NH Tautomerism of N-Confused Porphyrin
Authors of publication	Hiroyuki Furuta; Tomoya Ishizuka; Atsuhiro Osuka; Hirohisa Dejima; Hidenori Nakagawa; Yuichi Ishikawa
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	6207 - 6208
a	13.178 ± 0.002 Å
b	13.545 ± 0.002 Å
c	12.6211 ± 0.0012 Å
α	116.169 ± 0.005°
β	92.716 ± 0.003°
γ	98.691 ± 0.005°
Cell volume	1982.1 ± 0.5 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.068
Weighted residual factors for all reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections	0.177
Goodness-of-fit parameter for all reflections included in the refinement	0.18
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.	4115590.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115590.cif
69182	2012-12-03	cif/ Adding structures of 4115590 via cif-deposit CGI script.	4115590.cif