Crystallography Open Database

Information card for entry 7714914

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Coordinates	7714914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H52 N8 Ni O2 S
Calculated formula	C39 H46 N8 Ni O2 S
Title of publication	A mesoionic carbene stabilized nickel(II) hydroxide complex: a facile precursor for C-H activation chemistry.
Authors of publication	Pavun, Anna; Niess, Raffael; Scheibel, Lucas A.; Seidl, Michael; Hohloch, Stephan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	6
Pages of publication	2749 - 2761
a	16.3158 ± 0.0015 Å
b	21.3714 ± 0.0016 Å
c	12.1193 ± 0.0011 Å
α	90°
β	96.097 ± 0.003°
γ	90°
Cell volume	4202 ± 0.6 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	6
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	0.076
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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