Crystallography Open Database

Information card for entry 7712099

7712098 << 7712099 >> 7712100

Preview

Coordinates	7712099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 Li2 Ni O4
Calculated formula	C42 H50 Li2 Ni O4
SMILES	[Ni]12([c]3(ccccc3c3cccc[c]13[Li]([O]1CCCC1)[O]1CCCC1)[Li]([O]1CCCC1)[O]1CCCC1)[C](#[C]2c1ccccc1)c1ccccc1
Title of publication	Diphenylacetylene stabilised alkali-metal nickelates: synthesis, structure and catalytic applications.
Authors of publication	Borys, Andryj M.; Hevia, Eva
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	7
Pages of publication	2098 - 2105
a	15.49117 ± 0.00005 Å
b	19.31164 ± 0.00007 Å
c	24.55861 ± 0.00009 Å
α	90°
β	90°
γ	90°
Cell volume	7346.95 ± 0.04 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283323 (current)	2023-05-05	cif/ Updating files of 7712094, 7712095, 7712096, 7712097, 7712098, 7712099, 7712100 Original log message: Adding full bibliography for 7712094--7712100.cif.	7712099.cif
280293	2023-01-12	cif/ Adding structures of 7712094, 7712095, 7712096, 7712097, 7712098, 7712099, 7712100 via cif-deposit CGI script.	7712099.cif