Crystallography Open Database

Information card for entry 4503539

Preview

Coordinates	4503539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 O2
Calculated formula	C8 H8 O2
SMILES	c1(C(=O)C)ccc(cc1)O
Title of publication	Polymorphism in 4′-Hydroxyacetophenone: Structure and Energetics
Authors of publication	Bernardes, Carlos E. S.; Piedade, M. Fátima M.; Piedade, Manuel E. Minas da
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	7
Pages of publication	2419
a	6.1097 ± 0.0011 Å
b	9.5293 ± 0.0014 Å
c	24.313 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1415.5 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0987
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
179569 (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 4/50/35.	4503539.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503539.cif
41617	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503539 via cif-deposit CGI script.	4503539.cif