Crystallography Open Database

Information card for entry 7712095

7712094 << 7712095 >> 7712096

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Coordinates	7712095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H48 Li2 Ni O2
Calculated formula	C38 H48 Li2 Ni O2
SMILES	[Ni]123[c]4(c(C)cccc4C)[Li]([O](CC)CC)[C]1(=[C]2(c1ccccc1)[Li]([O](CC)CC)[c]13c(C)cccc1C)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	17.30135 ± 0.00014 Å
b	14.29224 ± 0.0001 Å
c	15.0457 ± 0.00013 Å
α	90°
β	115.113 ± 0.001°
γ	90°
Cell volume	3368.75 ± 0.05 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
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	0.0305
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0798
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.	7712095.cif
280293	2023-01-12	cif/ Adding structures of 7712094, 7712095, 7712096, 7712097, 7712098, 7712099, 7712100 via cif-deposit CGI script.	7712095.cif