Crystallography Open Database

Information card for entry 7216545

Preview

Coordinates	7216545.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	C1(=O)NC(=O)C(CC)(C(=O)N1)CC.c1(nc(N)nc(n1)N)N
Title of publication	The crystal structure and optical properties of a pharmaceutical co-crystal ‒ the case of the melamine‒barbital addition compound
Authors of publication	Gryl, M.; Seidler, T.; Stadnicka, K.; Matulková, I.; Němec, I.; Tesařová, N.; Němec, P.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	26
Pages of publication	5765
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	0.0887
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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
180496 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65.	7216545.cif
119407	2014-07-07	cif/ Updating files of 7216545 Original log message: Adding full bibliography for 7216545.cif.	7216545.cif
116424	2014-06-11	cif/ Adding structures of 7216545 via cif-deposit CGI script.	7216545.cif