Crystallography Open Database

Information card for entry 2244100

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Structure parameters

Common name	Hypoxanthinium bromide monohydrate
Chemical name	6-Oxo-6,9-dihydro-1<i>H</i>-purin-7-ium bromide monohydrate
Formula	C5 H7 Br N4 O2
Calculated formula	C5 H7 Br N4 O2
SMILES	[Br-].O=c1[nH]cnc2[nH]c[nH+]c12.O
Title of publication	A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine
Authors of publication	Sathya, Udhayasuriyan; Nirmalram, Jeyaraman Selvaraj; Gomathi, Sundaramoorthy; Dhivya, Durairaj; Jegan Jennifer, Samson; Abdul Razak, Ibrahim
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	6
a	4.8487 ± 0.0004 Å
b	18.4455 ± 0.0015 Å
c	9.0782 ± 0.0007 Å
α	90°
β	94.808 ± 0.001°
γ	90°
Cell volume	809.07 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0276
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0536
Weighted residual factors for all reflections included in the refinement	0.0561
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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