Crystallography Open Database

Information card for entry 2108894

Preview

Coordinates	2108894.cif
Original paper (by DOI)	HTML

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
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
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	0.0344
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0383
Weighted residual factors for all reflections included in the refinement	0.046
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271662 (current)	2022-01-01	cif/ hkl/ Adding structures of 2108893, 2108894, 2108895, 2108896 via cif-deposit CGI script.	2108894.cif