Crystallography Open Database

Information card for entry 4022741

Preview

Coordinates	4022741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11.25 H16.25 Cl0.75 O
Calculated formula	C11.25 H16 Cl0.75 O
Title of publication	Conformation and Stereodynamics of Symmetrically Ortho-Disubstituted Aryl Carbinols and Aryl Ethers
Authors of publication	Daniele Casarini; Lodovico Lunazzi; Michele Mancinelli; Andrea Mazzanti
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	998 - 1004
a	16.5954 ± 0.0015 Å
b	16.5954 ± 0.0015 Å
c	8.2166 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2262.9 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178406 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/27.	4022741.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4022741.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4022741.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4022741.cif
430	2008-07-18	Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition.	4022741.cif