Crystallography Open Database

Information card for entry 7210214

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Structure parameters

Chemical name	2,4-Diamino-6-phenyl-1,3,5-triazine+1,4-Phenylenediacetic acid
Formula	C28 H28 N10 O4
Calculated formula	C28 H28 N10 O4
SMILES	c1cc(ccc1CC(=O)O)CC(=O)O.c1(nc(c2ccccc2)nc(N)n1)N.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	12.405 ± 0.004 Å
b	6.948 ± 0.002 Å
c	31.402 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	2706.5 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1856
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.292
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7210214.cif
180433	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.	7210214.cif
87063	2013-07-13	cif/ Adding structures of 7210213, 7210214, 7210215, 7210216, 7210217, 7210218 via cif-deposit CGI script.	7210214.cif