Crystallography Open Database

Information card for entry 1511825

Preview

Coordinates	1511825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H3.3333 N6 O2.6667
Calculated formula	C8 H3.33333 N6 O2.66667
SMILES	O=C1NC(=O)Nc2nc(c(nc12)C#N)C#N.O
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	5.59928 ± 0.0001 Å
b	24.2233 ± 0.0005 Å
c	19.9883 ± 0.0004 Å
α	90°
β	91.9071 ± 0.0008°
γ	90°
Cell volume	2709.57 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0397
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	1511825.cif
108723	2014-04-03	cif/1 Fixing formula and Z values	1511825.cif
85731	2013-05-07	cif/ Adding structures of 1511825 via cif-deposit CGI script.	1511825.cif