Crystallography Open Database

Information card for entry 1547210

Preview

Coordinates	1547210.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Triamterene
Chemical name	6-phenylpteridine-2,4,7-triamine
Formula	C12 H11 N7
Calculated formula	C12 H11 N7
SMILES	c1(ccccc1)c1c(N)nc2c(c(nc(n2)N)N)n1
Title of publication	Using crystallography, topology and graph set analysis for the description of the hydrogen bond network of triamterene: A rational approach to solid form selection
Authors of publication	Rehman, A.; Delori, A.; Hughes, D. S.; Jones, W.
Journal of publication	Chemistry Central Journal
Year of publication	2017
Journal volume	63
Pages of publication	11
a	7.4432 ± 0.0015 Å
b	9.993 ± 0.002 Å
c	16.648 ± 0.003 Å
α	77.55 ± 0.02°
β	87.54 ± 0.03°
γ	87.09 ± 0.03°
Cell volume	1206.9 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200975 (current)	2017-09-18	cif/ Adding structures of 1547210 via cif-deposit CGI script.	1547210.cif