Crystallography Open Database

Information card for entry 1518454

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Structure parameters

Common name	melamine barbital addition compound
Formula	C11 H18 N8 O3
Calculated formula	C11 H18 N8 O3
SMILES	O=C1NC(=O)C(CC)(C(=O)N1)CC.n1c(N)nc(N)nc1N
Title of publication	Crystal Engineering and Charge Density Study of Pharmaceutical Nonlinear Optical Material: Melamine-Barbital Co-Crystal
Authors of publication	Gryl, Marlena; Cenedese, Simone; Stadnicka, Katarzyna
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2015
Journal volume	119
Journal issue	1
Pages of publication	590
a	9.5289 ± 0.0003 Å
b	9.1191 ± 0.0003 Å
c	8.667 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	753.12 ± 0.04 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.028
Weighted residual factors for all reflections included in the refinement	0.023
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
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.	1518454.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.	1518454.cif
130758	2015-02-04	cif/ Updating files of 1518454 Original log message: Adding full bibliography for 1518454.cif.	1518454.cif
128973	2014-12-21	cif/ Adding structures of 1518454 via cif-deposit CGI script.	1518454.cif