Crystallography Open Database

Information card for entry 1518454

Preview

Coordinates	1518454.cif
Original paper (by DOI)	HTML

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
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.	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