Crystallography Open Database

Information card for entry 4500433

Preview

Coordinates	4500433.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	p-methyl benzoic acid
Formula	C8 H8 O2
Calculated formula	C8 H8 O2
Title of publication	Transferability of Multipole Charge Density Parameters for Supramolecular Synthons: A New Tool for Quantitative Crystal Engineering
Authors of publication	Hathwar, Venkatesha R.; Thakur, Tejender S.; Row, Tayur N. Guru; Desiraju, Gautam R.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	2
Pages of publication	616
a	7.2832 ± 0.0003 Å
b	7.4255 ± 0.0003 Å
c	7.81 ± 0.0003 Å
α	96.067 ± 0.002°
β	108.353 ± 0.002°
γ	117.701 ± 0.002°
Cell volume	338.6 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.021
Weighted residual factors for all reflections included in the refinement	0.06
RFsqd	0.028
Goodness-of-fit parameter for all reflections included in the refinement	1.917
Diffraction radiation probe	x-ray
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
179535 (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 4/50/04.	4500433.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500433.cif
34495	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500433 via cif-deposit CGI script.	4500433.cif