Crystallography Open Database

Information card for entry 1504369

Preview

Coordinates	1504369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 N3 S3
Calculated formula	C29 H21 N3 S3
SMILES	S1C(=NC2=C3N=C(S[C@@]3([C@]3(SC(=NC3=C12)c1ccccc1)C)C)c1ccccc1)c1ccccc1.S1C(=NC2=C3N=C(S[C@]3([C@@]3(SC(=NC3=C12)c1ccccc1)C)C)c1ccccc1)c1ccccc1
Title of publication	Photoresponsive europium(III) complex based on photochromic reaction.
Authors of publication	Nakagawa, Tetsuya; Hasegawa, Yasuchika; Kawai, Tsuyoshi
Journal of publication	The journal of physical chemistry. A
Year of publication	2008
Journal volume	112
Journal issue	23
Pages of publication	5096 - 5103
a	13.4193 ± 0.0007 Å
b	10.3767 ± 0.0005 Å
c	17.7646 ± 0.0008 Å
α	90°
β	97.4801 ± 0.0014°
γ	90°
Cell volume	2452.6 ± 0.2 Å³
Cell temperature	173.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.1944
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504369.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504369.cif
41993	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504369 via cif-deposit CGI script.	1504369.cif