Crystallography Open Database

Information card for entry 2022622

2022621 << 2022622 >> 2022623

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Structure parameters

Chemical name	5-Aminotetrazole–3,5-dihydroxybenzoic acid–water (1/4/6)
Formula	C29 H39 N5 O22
Calculated formula	C29 H39 N5 O22
SMILES	OC(=O)c1cc(O)cc(O)c1.OC(=O)c1cc(O)cc(O)c1.OC(=O)c1cc(O)cc(O)c1.OC(=O)c1cc(O)cc(O)c1.O.O.O.O.O.O.[nH]1nnnc1N
Title of publication	Structure determination and Hirshfeld surface analysis of new cocrystal and salt forms of 5-aminotetrazole with hydroxy- and nitro-substituted carboxylic acids
Authors of publication	Nirmal Ram, Jeyaraman Selvaraj; Sathya, Udhayasuriyan; Gomathi, Sundaramoorthy; Cordes, David Bradford
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	7
a	9.4539 ± 0.0006 Å
b	29.9892 ± 0.0015 Å
c	13.1934 ± 0.001 Å
α	90°
β	106.454 ± 0.007°
γ	90°
Cell volume	3587.3 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.17
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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

Version history

Revision	Date	Message	Files
276306 (current)	2022-06-28	cif/ hkl/ Adding structures of 2022622, 2022623 via cif-deposit CGI script.	2022622.cif 2022622.hkl