Crystallography Open Database

Information card for entry 7246583

Preview

Coordinates	7246583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H87 Cu4 N6 O21.5
Calculated formula	C64 H87 Cu4 N6 O21.5
Title of publication	Design and synthesis of copper(ii) malonates with N,N′-containing linkers
Authors of publication	Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Novikova, Veronika A.; Knyazev, Daniil A.; Gogoleva, Natalia V.; Blinou, Daniil O.; Efimov, Nikolay N.; Dorovatovskii, Pavel V.; Kiskin, Mikhail A.; Eremenko, Igor L.; Vologzhanina, Anna V.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	19
Pages of publication	2859 - 2870
a	16.7676 ± 0.0006 Å
b	13.2787 ± 0.0005 Å
c	17.0342 ± 0.0006 Å
α	90°
β	117.98 ± 0.002°
γ	90°
Cell volume	3349.4 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
284252 (current)	2023-06-05	cif/ Updating files of 7246576, 7246577, 7246578, 7246579, 7246580, 7246581, 7246582, 7246583 Original log message: Adding full bibliography for 7246576--7246583.cif.	7246583.cif
282529	2023-04-08	cif/ Adding structures of 7246576, 7246577, 7246578, 7246579, 7246580, 7246581, 7246582, 7246583 via cif-deposit CGI script.	7246583.cif