Crystallography Open Database

Information card for entry 7714036

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Coordinates	7714036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H108 Cu2 O18
Calculated formula	C80 H108 Cu2 O18
Title of publication	A self-assembling of a metal-organic cage-like structure bearing cofacial redox-active bis-(o-semiquinone) copper(II) units
Authors of publication	Cherkasova, Anna V.; Cherkasov, Anton Vladimirovich; Martyanov, Konstantin A.; Bogomyakov, Artem; Khrustalev, Victor N.; Kissel, Alexander; Kozhanov, Konstantin; Kuropatov, Viacheslav; Cherkasov, Vladimir Kuz'mich
Journal of publication	Dalton Transactions
Year of publication	2023
a	14.271 ± 0.0009 Å
b	17.2741 ± 0.0014 Å
c	17.9562 ± 0.0016 Å
α	90°
β	99.095 ± 0.01°
γ	90°
Cell volume	4370.9 ± 0.6 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
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	0.1057
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.1948
Weighted residual factors for all reflections included in the refinement	0.2123
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.79313 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286562 (current)	2023-09-28	cif/ Adding structures of 7714034, 7714035, 7714036, 7714037 via cif-deposit CGI script.	7714036.cif