Crystallography Open Database

Information card for entry 4510847

Preview

Coordinates	4510847.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-phenoxyphenol acetone clathrate
Formula	C12 H10 O2
Calculated formula	C12 H10 O2
SMILES	O(c1ccc(O)cc1)c1ccccc1
Title of publication	4-Phenoxyphenol: A Porous Molecular Material
Authors of publication	Thomas, Lynne H.; Cheung, Elaine; Jones, Andrew O. F.; Kallay, Andras A.; Lemée-Cailleau, Marie-Hélène; McIntyre, Garry J.; Wilson, Chick C.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	4
Pages of publication	1746
a	28.995 ± 0.0013 Å
b	28.995 ± 0.0013 Å
c	5.945 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	4328.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
179655 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08.	4510847.cif
113566	2014-05-13	cif/ Adding structures of 4510847 via cif-deposit CGI script.	4510847.cif