Crystallography Open Database

Information card for entry 4504091

Preview

Coordinates	4504091.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9-(4-methoxyphenyl)-9H-xanthen-9-ol dioxane clathrate
Formula	C22 H20 O4
Calculated formula	C22 H20 O4
Title of publication	Inclusion by a Xanthenol Host: Relating Structure to the Kinetics of Desolvation and Guest Exchange
Authors of publication	Jacobs, Ayesha; Faleni, Nobathembu; Nassimbeni, Luigi R.; Taljaard, Jana H.
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	6
Pages of publication	1003
a	8.4075 ± 0.0017 Å
b	9.0908 ± 0.0018 Å
c	12.442 ± 0.003 Å
α	97.04 ± 0.03°
β	101.33 ± 0.03°
γ	111.15 ± 0.03°
Cell volume	849.9 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179575 (current)	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 4/50/40.	4504091.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504091.cif
44915	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504090, 4504091, 4504092 via cif-deposit CGI script.	4504091.cif