Crystallography Open Database

Information card for entry 1516187

Preview

Coordinates	1516187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 O4
Calculated formula	C22 H22 O4
SMILES	O(C(=O)C12Cc3c(CC2(Cc2c(C1)cccc2)C(=O)OC)cccc3)C
Title of publication	Combination vs. disproportionation in dialkyl biradicals. Selectivity reversal in a crystalline solid.
Authors of publication	Choe, Tina; Khan, Saeed I.; Garcia-Garibay, Miguel A
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2006
Journal volume	5
Journal issue	5
Pages of publication	449 - 451
a	14.8162 ± 0.0012 Å
b	14.8987 ± 0.0012 Å
c	8.3482 ± 0.0007 Å
α	90°
β	90.134 ± 0.002°
γ	90°
Cell volume	1842.8 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1383
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516187.cif
114165	2014-05-22	cif/ Adding structures of 1516185, 1516186, 1516187 via cif-deposit CGI script.	1516187.cif