Crystallography Open Database

Information card for entry 4510845

Preview

Coordinates	4510845.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-phenoxyphenol acetonitrile clathrate
Formula	C12.33 H10.5 N0.17 O2
Calculated formula	C12.3333 H10.5 N0.166667 O2
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	28.785 ± 0.005 Å
b	28.785 ± 0.005 Å
c	5.987 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	4296 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.344
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4510845.cif
113564	2014-05-13	cif/ Adding structures of 4510845 via cif-deposit CGI script.	4510845.cif