Crystallography Open Database

Information card for entry 2108896

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Structure parameters

Formula	C12 H11 N O5
Calculated formula	C12 H11 N O5
SMILES	[O-]C(=O)c1c[nH+]ccc1.Oc1c(O)cccc1O
Title of publication	Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis
Authors of publication	Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood
Journal of publication	Acta Crystallographica Section B
Year of publication	2021
Journal volume	77
Journal issue	6
Pages of publication	1035 - 1047
a	13.6648 ± 0.0004 Å
b	11.9321 ± 0.0003 Å
c	12.9678 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2114.4 ± 0.1 Å³
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0045
Residual factor for significantly intense reflections	0.0045
Weighted residual factors for significantly intense reflections	0.0045
Weighted residual factors for all reflections included in the refinement	0.0046
Goodness-of-fit parameter for all reflections included in the refinement	0.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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