Crystallography Open Database

Information card for entry 4503536

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Structure parameters

Formula	C8 H8 O2
Calculated formula	C8 H8 O2
SMILES	C(=O)(c1ccc(O)cc1)C
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	7.538 ± 0.002 Å
b	8.38 ± 0.002 Å
c	10.923 ± 0.003 Å
α	90°
β	94.248 ± 0.018°
γ	90°
Cell volume	688.1 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1122
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4503536.cif
179569	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.	4503536.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503536.cif
41614	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503536 via cif-deposit CGI script.	4503536.cif