Crystallography Open Database

Information card for entry 1511829

Preview

Coordinates	1511829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H37 N7 O2
Calculated formula	C24 H37 N7 O2
SMILES	Oc1nc([O-])c2nc(C#N)c(nc2n1)C#N.[N+](CCCC)(CCCC)(CCCC)CCCC
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	19.5748 ± 0.0004 Å
b	12.6306 ± 0.0003 Å
c	10.3215 ± 0.0003 Å
α	90°
β	95.1121 ± 0.0012°
γ	90°
Cell volume	2541.75 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.2391
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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.	1511829.cif
85735	2013-05-07	cif/ Adding structures of 1511829 via cif-deposit CGI script.	1511829.cif