Crystallography Open Database

Information card for entry 7206519

7206518 << 7206519 >> 7206520

Preview

Coordinates	7206519.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-hydroxybenzylalcohol
Formula	C7 H8 O2
Calculated formula	C7 H8 O2
SMILES	c1(ccc(cc1)O)CO
Title of publication	OHphenol⋯OHalcohol hydrogen-bonding as the preferred hydrogen-bonded interaction in the crystal structures of three isomers of methylolphenol: analysis of hydrogen-bonding interactions in phenol and alcohol containing molecules
Authors of publication	Lemmerer, Andreas; Esterhuysen, Catharine
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	19
Pages of publication	5773
a	9.448 ± 0.007 Å
b	10.894 ± 0.008 Å
c	5.873 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	604.5 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
180396 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/65.	7206519.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206519.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206519.cif
28004	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7206516, 7206517, 7206518, 7206519 via cif-deposit CGI script.	7206519.cif