Crystallography Open Database

Information card for entry 1576986

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Coordinates	1576986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H40 B2 Co F8 N6
Calculated formula	C34 H40 B2 Co F8 N6
Title of publication	Quantum Coherence Enhancement Through Control of Metal-Ligand Covalency: Modulating Spin-Orbit coupling in Isostructural Molecular Qubits
Authors of publication	Ghosh, Subrata; Oyala, Paul; Fizer, Maksym; Dergachev, Vsevolod D.; Varganov, Sergey A.; Frank, Natia
Journal of publication	Chemical Science
Year of publication	2026
a	18.1452 ± 0.0013 Å
b	10.574 ± 0.0008 Å
c	17.5799 ± 0.0013 Å
α	90°
β	96.729 ± 0.001°
γ	90°
Cell volume	3349.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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