Crystallography Open Database

Information card for entry 1511826

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Structure parameters

Formula	C26 H25 N9 O2
Calculated formula	C26 H25 N9 O2
SMILES	O=C1NC(=O)Nc2nc(c(nc12)C#N)C#N.Nc1c(cc(cc1C)c1cc(c(N)c(c1)C)C)C.N#CC
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	12.4315 ± 0.0005 Å
b	25.1447 ± 0.0012 Å
c	7.779 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2431.61 ± 0.18 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	0.869
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1511826.cif
176729	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.	1511826.cif
85732	2013-05-07	cif/ Adding structures of 1511826 via cif-deposit CGI script.	1511826.cif