Crystallography Open Database

Information card for entry 4346883

Preview

Coordinates	4346883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H52 Cl4 Cu2 N12 O18
Calculated formula	C48 H52 Cl4 Cu2 N12 O18
Title of publication	Multifrequency cw-EPR and DFT Studies of an Apparent Compressed Octahedral Cu(II) Complex.
Authors of publication	Hall, Nikita; Orio, Maylis; Gennari, Marcello; Wills, Christopher; Molton, Florian; Philouze, Christian; Jameson, Geoffrey B.; Halcrow, Malcolm A.; Blackman, Allan G.; Duboc, Carole
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	4
Pages of publication	1497 - 1504
a	22.39 ± 0.0015 Å
b	14.302 ± 0.0011 Å
c	18.244 ± 0.0014 Å
α	90°
β	112.878 ± 0.004°
γ	90°
Cell volume	5382.6 ± 0.7 Å³
Cell temperature	89 ± 2 K
Ambient diffraction temperature	89 ± 2 K
Number of distinct elements	6
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	0.0714
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1829
Weighted residual factors for all reflections included in the refinement	0.1845
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
232043 (current)	2019-11-23	cif/ Adding structures of 4346883 via cif-deposit CGI script.	4346883.cif