Crystallography Open Database

Information card for entry 7715650

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Coordinates	7715650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H88 Na4 Ni2 O6
Calculated formula	C76 H88 Na4 Ni2 O6
Title of publication	The coordination of alkali-metal nickelates to organic π-systems: Synthetic, structural and spectroscopic insights
Authors of publication	Borys, Andryj M.; Vedani, Luca; Hevia, Eva
Journal of publication	Dalton Transactions
Year of publication	2024
a	12.2297 ± 0.0001 Å
b	13.7829 ± 0.0002 Å
c	21.34 ± 0.0002 Å
α	106.757 ± 0.001°
β	99.603 ± 0.001°
γ	92.958 ± 0.001°
Cell volume	3377.09 ± 0.07 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0884
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1769
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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