Crystallography Open Database

Information card for entry 7210217

Preview

Coordinates	7210217.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4-Diamino-6-phenyl-1,3,5-triazine+benzoic acid
Formula	C16 H15 N5 O2
Calculated formula	C16 H15 N5 O2
SMILES	C(=O)(c1ccccc1)O.c1(N)nc(c2ccccc2)nc(N)n1
Title of publication	Influence of molecular shape on the design and synthesis of supramolecular assemblies
Authors of publication	Delori, Amit; Suresh, Eringathodi; Pedireddi, V. R.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	24
Pages of publication	4811
a	9.821 ± 0.003 Å
b	7.135 ± 0.002 Å
c	12.126 ± 0.002 Å
α	90°
β	116.6 ± 0.02°
γ	90°
Cell volume	759.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.0869
Weighted residual factors for significantly intense reflections	0.2169
Weighted residual factors for all reflections included in the refinement	0.2213
Goodness-of-fit parameter for all reflections included in the refinement	1.576
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
180433 (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 7/21/02.	7210217.cif
87063	2013-07-13	cif/ Adding structures of 7210213, 7210214, 7210215, 7210216, 7210217, 7210218 via cif-deposit CGI script.	7210217.cif