Crystallography Open Database

Information card for entry 4500434

Preview

Coordinates	4500434.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	acetanilide
Formula	C8 H9 N O
Calculated formula	C8 H9 N O
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	9.371 ± 0.0009 Å
b	7.7868 ± 0.0008 Å
c	19.53 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1425.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.025
Weighted residual factors for all reflections included in the refinement	0.042
RFsqd	0.028
Goodness-of-fit parameter for all reflections included in the refinement	1.314
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.	4500434.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500434.cif
34496	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500434 via cif-deposit CGI script.	4500434.cif