Crystallography Open Database

Information card for entry 7229686

Preview

Coordinates	7229686.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4,6-triamino-1,3,5-triazin-1-ium 2-(4-cyanopyridin-1-ium-1-yl)fumarate hydrate
Formula	C13 H14 N8 O5
Calculated formula	C13 H14 N8 O5
SMILES	O=C([O-])/C=C(C(=O)[O-])\[n+]1ccc(cc1)C#N.[nH+]1c(nc(nc1N)N)N.O
Title of publication	Formation of multi-component crystals with a series of pyridinium-carboxyacrylate zwitterions
Authors of publication	Lombard, Jean; Loots, Leigh; le Roex, Tanya; Haynes, Delia A.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	1
Pages of publication	25
a	17.184 ± 0.015 Å
b	7.328 ± 0.005 Å
c	13.045 ± 0.009 Å
α	90°
β	111.257 ± 0.01°
γ	90°
Cell volume	1531 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1228
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
228933 (current)	2019-11-17	cif/ Updating files of 7229684, 7229685, 7229686, 7229687, 7229688, 7229689 Original log message: Adding full bibliography for 7229684--7229689.cif.	7229686.cif
204099	2017-12-09	cif/ Adding structures of 7229684, 7229685, 7229686, 7229687, 7229688, 7229689 via cif-deposit CGI script.	7229686.cif