Crystallography Open Database

Information card for entry 4503538

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Structure parameters

Formula	C8 H8 O2
Calculated formula	C8 H8 O2
SMILES	O=C(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	6.1554 ± 0.0017 Å
b	9.108 ± 0.003 Å
c	24.445 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1370.5 ± 0.7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.1297
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4503538.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.	4503538.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503538.cif
41616	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503538 via cif-deposit CGI script.	4503538.cif