Crystallography Open Database

Information card for entry 1511828

Preview

Coordinates	1511828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H4 N6 O2 S2
Calculated formula	C11 H4 N6 O2 S2
Title of publication	Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity
Authors of publication	Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki
Journal of publication	The Journal of Physical Chemistry A
Year of publication	2013
Journal volume	117
Journal issue	17
Pages of publication	3614
a	12.4709 ± 0.0003 Å
b	6.73238 ± 0.00012 Å
c	15.9897 ± 0.0003 Å
α	90°
β	113.534 ± 0.0007°
γ	90°
Cell volume	1230.81 ± 0.04 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	5
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	0.0361
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511828.cif
85734	2013-05-07	cif/ Adding structures of 1511828 via cif-deposit CGI script.	1511828.cif