Crystallography Open Database

Information card for entry 4121904

4121903 << 4121904 >> 4121905

Preview

Coordinates	4121904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 Cl4 Cu N4 O4
Calculated formula	C31 H28 Cl4 Cu N4 O4
Title of publication	Halide-Promoted Dioxygenolysis of a Carbon-Carbon Bond by a Copper(II) Diketonate Complex.
Authors of publication	Allpress, Caleb J.; Miłaczewska, Anna; Borowski, Tomasz; Bennett, Jami R.; Tierney, David L.; Arif, Atta M.; Berreau, Lisa M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	22
Pages of publication	7821
a	13.1354 ± 0.0002 Å
b	15.4508 ± 0.0003 Å
c	15.3363 ± 0.0003 Å
α	90°
β	90.3769 ± 0.0012°
γ	90°
Cell volume	3112.47 ± 0.1 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
179021 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/19.	4121904.cif
115798	2014-06-05	cif/ Updating files of 4121903, 4121904 Original log message: Adding full bibliography for 4121903--4121904.cif.	4121904.cif
114565	2014-05-28	cif/ Adding structures of 4121903, 4121904 via cif-deposit CGI script.	4121904.cif