Crystallography Open Database

Information card for entry 1545288

Preview

Coordinates	1545288.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H71 Cl2 Cu2 N5 O17
Calculated formula	C40 H71 Cl2 Cu2 N5 O17
Title of publication	Acid/base triggered interconversion of μ-η(2):η(2)-peroxido and bis(μ-oxido) dicopper intermediates capped by proton-responsive ligands.
Authors of publication	Goswami, V. E.; Walli, A.; Förster, M; Dechert, S.; Demeshko, S.; Holthausen, M. C.; Meyer, F.
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	4
Pages of publication	3031 - 3037
a	10.9869 ± 0.0006 Å
b	18.6852 ± 0.001 Å
c	13.1285 ± 0.0007 Å
α	90°
β	108.876 ± 0.004°
γ	90°
Cell volume	2550.2 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
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	0.0704
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1478
Weighted residual factors for all reflections included in the refinement	0.156
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
196339 (current)	2017-05-06	cif/ Updating files of 1545287, 1545288, 1545289, 1545290, 1545291 Original log message: Adding full bibliography for 1545287--1545291.cif.	1545288.cif
195001	2017-04-05	cif/ Updating files of 1545287, 1545288, 1545289, 1545290, 1545291 Original log message: Adding full bibliography for 1545287--1545291.cif.	1545288.cif
192261	2017-02-18	cif/ Adding structures of 1545287, 1545288, 1545289, 1545290, 1545291 via cif-deposit CGI script.	1545288.cif