Crystallography Open Database

Information card for entry 4109415

Preview

Coordinates	4109415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 O5
Calculated formula	C18 H12 O4
SMILES	O1C(=O)[C@@H]2[C@H](c3ccccc13)[C@@H]1[C@H]2C(=O)Oc2c1cccc2.O1C(=O)[C@H]2[C@@H](c3ccccc13)[C@H]1[C@@H]2C(=O)Oc2c1cccc2
Title of publication	The Solvent Cage Effect: Is There a Spin Barrier to Recombination of Transition Metal Radicals?
Authors of publication	John D. Harris; Alan B. Oelkers; David R. Tyler
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6255 - 6262
a	9.7786 ± 0.0009 Å
b	26.342 ± 0.002 Å
c	13.4644 ± 0.0012 Å
α	90°
β	102.476 ± 0.001°
γ	90°
Cell volume	3386.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109415.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109415.cif
58189	2012-05-25	cif/ Adding structures of 4109415 via cif-deposit CGI script.	4109415.cif