Crystallography Open Database

Information card for entry 7216830

Preview

Coordinates	7216830.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Melamine DMSO solvate
Formula	C5 H12 N6 O S
Calculated formula	C5 H12 N6 O S
SMILES	n1c(nc(nc1N)N)N.S(=O)(C)C
Title of publication	The influence of hydrogen bonding on the planar arrangement of melamine in crystal structures of its solvates, cocrystals and salts
Authors of publication	Vella-Zarb, Liana; Braga, Dario; Guy Orpen, A.; Baisch, Ulrich
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	35
Pages of publication	8147
a	7.4296 ± 0.0006 Å
b	12.3333 ± 0.0011 Å
c	11.9384 ± 0.0011 Å
α	90°
β	114.07 ± 0.006°
γ	90°
Cell volume	998.81 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
180499 (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 7/21/68.	7216830.cif
123394	2014-09-08	cif/ Updating files of 7216829, 7216830, 7216831, 7216832, 7216833 Original log message: Adding full bibliography for 7216829--7216833.cif.	7216830.cif
118217	2014-06-27	cif/ Adding structures of 7216829, 7216830, 7216831, 7216832, 7216833 via cif-deposit CGI script.	7216830.cif