Crystallography Open Database

Information card for entry 4115562

Preview

Coordinates	4115562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H31 N3 S2
Calculated formula	C48 H31 N3 S2
SMILES	s1c2=C(c3nc(=C(c4cc([nH]c4)C(=c4nc(C(=c5sc(=c1cc2)cc5)c1ccccc1)cc4)c1ccccc1)c1ccccc1)cc3)c1ccccc1
Title of publication	N-Confused Expanded Porphyrin: First Example of a Modified Sapphyrin with an Inverted N-Confused Pyrrole Ring
Authors of publication	Simi K. Pushpan; Alagar Srinivasan; Venkataramanarao G. Anand; Sundararaman Venkatraman; Tavarekere K. Chandrashekar; Bhavani S. Joshi; Raja Roy; Hiroyuki Furuta
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	5138 - 5139
a	16.9197 ± 0.0007 Å
b	19.477 ± 0.001 Å
c	12.7815 ± 0.0005 Å
α	96.889 ± 0.002°
β	101.353 ± 0.005°
γ	75.1 ± 0.009°
Cell volume	3980.1 ± 0.3 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	0.075
Residual factor for significantly intense reflections	0.075
Weighted residual factors for all reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections	0.438
Goodness-of-fit parameter for all reflections included in the refinement	0.44
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.	4115562.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115562.cif
69121	2012-12-03	cif/ Adding structures of 4115562 via cif-deposit CGI script.	4115562.cif