Crystallography Open Database

Information card for entry 2021399

2021398 << 2021399 >> 2021400

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Structure parameters

Common name	Pyrazine‒hemimellitic acid‒water (1/2/2)
Chemical name	Pyrazine‒benzene-1,2,3-tricarboxylic acid‒water (1/2/2)
Formula	C22 H20 N2 O14
Calculated formula	C22 H20 N2 O14
SMILES	O.OC(=O)c1c(c(ccc1)C(=O)O)C(=O)O.O.OC(=O)c1c(c(ccc1)C(=O)O)C(=O)O.n1ccncc1
Title of publication	Cocrystals of pyrazine and benzene polycarboxylic acids
Authors of publication	Dutkiewicz, Grzegorz; Dutkiewicz, Edward; Kubicki, Maciej
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	11
Pages of publication	1420 - 1426
a	6.6537 ± 0.0008 Å
b	8.3316 ± 0.0011 Å
c	11.5433 ± 0.0015 Å
α	73.1 ± 0.012°
β	75.565 ± 0.011°
γ	73.001 ± 0.011°
Cell volume	576.01 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1601
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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