Crystallography Open Database

Information card for entry 7058954

Preview

Coordinates	7058954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H10 Br10 Cu3 N6
Calculated formula	C6 H10 Br10 Cu3 N6
Title of publication	Trinuclear Copper(II) Bromide Complex [C3H5N3Br]2n[Cu3Br8]n. Structure, Magnetic Properties and DFT calculations.
Authors of publication	Berezin, Alexey Sergeevich; Komarovskikh, Andrey; Syrokvashin, Mikhail M.; Sheven, Dmitry G.; Komarov, Vladislav
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	46
Pages of publication	18203 - 18209
a	3.9511 ± 0.0003 Å
b	12.1653 ± 0.001 Å
c	12.6022 ± 0.001 Å
α	67.66 ± 0.003°
β	89.706 ± 0.004°
γ	86.172 ± 0.004°
Cell volume	558.89 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7058954.cif
220529	2019-10-30	cif/ Adding structures of 7058954 via cif-deposit CGI script.	7058954.cif