Crystallography Open Database

Information card for entry 7124711

Preview

Coordinates	7124711.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Chlorphenesin
Chemical name	3-(p-Chlorophenoxy)propane-1,2-diol
Formula	C18 H22 Cl2 O6
Calculated formula	C18 H22 Cl2 O6
Title of publication	Cavity-containing supramolecular gels as a crystallization tool for hydrophobic pharmaceuticals.
Authors of publication	Kaufmann, Lena; Kennedy, Stuart R.; Jones, Christopher D.; Steed, Jonathan W.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	66
Pages of publication	10113 - 10116
a	12.3202 ± 0.0014 Å
b	4.6501 ± 0.0005 Å
c	32.022 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1834.5 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1131
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.108
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
234152 (current)	2019-11-23	cif/ Adding structures of 7124711 via cif-deposit CGI script.	7124711.cif