Crystallography Open Database

Information card for entry 1545289

Preview

Coordinates	1545289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H64 Cl2 Cu2 N4 O17
Calculated formula	C36 H64 Cl2 Cu2 N4 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	16.6993 ± 0.0005 Å
b	15.6606 ± 0.0005 Å
c	17.7512 ± 0.0006 Å
α	90°
β	92.035 ± 0.002°
γ	90°
Cell volume	4639.4 ± 0.3 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	0.0993
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1545289.cif
195001	2017-04-05	cif/ Updating files of 1545287, 1545288, 1545289, 1545290, 1545291 Original log message: Adding full bibliography for 1545287--1545291.cif.	1545289.cif
192261	2017-02-18	cif/ Adding structures of 1545287, 1545288, 1545289, 1545290, 1545291 via cif-deposit CGI script.	1545289.cif