Crystallography Open Database

Information card for entry 1576629

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Coordinates	1576629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H80 N4 Ni2
Calculated formula	C79 H80 N4 Ni2
Title of publication	Exploring the bimodal nature of a nickel-based catalytic system for the hydrogenation of alkenes and polycyclic aromatic hydrocarbons
Authors of publication	Redl, Samuel; Halas, Simon; Monkowius, Uwe; Topf, Christoph
Journal of publication	Catalysis Science & Technology
Year of publication	2026
Journal volume	16
Journal issue	4
Pages of publication	1238 - 1249
a	21.2448 ± 0.0012 Å
b	18.7524 ± 0.0008 Å
c	18.5759 ± 0.0008 Å
α	90°
β	115.889 ± 0.001°
γ	90°
Cell volume	6657.8 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1286
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1536
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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