Crystallography Open Database

Information card for entry 4103921

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Structure parameters

Formula	C12 H10 N2 O2 S2
Calculated formula	C12 H10 N2 O2 S2
SMILES	S1C(=NC(=O)C1(C)C)c1sc2c(n1)ccc(O)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	11.2443 ± 0.0002 Å
b	10.0849 ± 0.0002 Å
c	21.2607 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2410.91 ± 0.08 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4103921.cif
178785	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.	4103921.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103921.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103921.cif
28398	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103921 via cif-deposit CGI script.	4103921.cif