Crystallography Open Database

Information card for entry 4103922

Preview

Coordinates	4103922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 N2 O2 S2
Calculated formula	C13 H12 N2 O2 S2
SMILES	S1C(=NC(=O)C1(C)C)c1sc2c(n1)ccc(OC)c2
Title of publication	Spectroscopic Studies of the Light-Color Modulation Mechanism of Firefly (Beetle) Bioluminescence
Authors of publication	Takashi Hirano; Yosuke Hasumi; Kazuhiro Ohtsuka; Shojiro Maki; Haruki Niwa; Minoru Yamaji; Daisuke Hashizume
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	2385 - 2396
a	6.8862 ± 0.0014 Å
b	12.4986 ± 0.0017 Å
c	16.205 ± 0.003 Å
α	101.436 ± 0.006°
β	101.429 ± 0.008°
γ	96.34 ± 0.013°
Cell volume	1323.6 ± 0.4 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.176
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178785 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/39.	4103922.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103922.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103922.cif
28399	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103922 via cif-deposit CGI script.	4103922.cif