Crystallography Open Database

Information card for entry 7219268

7219267 << 7219268 >> 7219269

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Coordinates	7219268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N2 O6
Calculated formula	C14 H14 N2 O6
SMILES	O=C([O-])c1cc(cc(c1)C(=O)O)C(=O)O.[nH]1[nH+]c(cc1C)C
Title of publication	Supramolecular assemblies of benzene-1,3,5-tricarboxylic acid and 3,5-substituted pyrazoles: formation and structural analysis
Authors of publication	Singh, Udai P.; Tomar, Kapil; Kashyap, Sujata
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1421
a	3.8298 ± 0.0004 Å
b	13.6659 ± 0.0013 Å
c	26.168 ± 0.002 Å
α	90°
β	91.048 ± 0.005°
γ	90°
Cell volume	1369.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0629
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.392
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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