Crystallography Open Database

Information card for entry 4507097

Preview

Coordinates	4507097.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-Hydroxybenzamide : fumaric acid : H2O (2:1:2)
Formula	C9 H11 N O5
Calculated formula	C9 H11 N O5
Title of publication	Synthon Modularity in 4-Hydroxybenzamide‒Dicarboxylic Acid Cocrystals
Authors of publication	Tothadi, Srinu; Desiraju, Gautam R.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	12
Pages of publication	6188
a	7.038 ± 0.008 Å
b	7.257 ± 0.008 Å
c	10.452 ± 0.01 Å
α	97.4 ± 0.04°
β	108.96 ± 0.02°
γ	97.8 ± 0.04°
Cell volume	491.6 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.06
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
179606 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/70.	4507097.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507097.cif
71963	2013-01-21	cif/ Adding structures of 4507089, 4507090, 4507091, 4507092, 4507093, 4507094, 4507095, 4507096, 4507097, 4507098, 4507099, 4507100 via cif-deposit CGI script.	4507097.cif