Crystallography Open Database

Information card for entry 7714913

Preview

Coordinates	7714913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H49 Cl2 N7 Ni O Si
Calculated formula	C36 H49 Cl2 N7 Ni O Si
SMILES	[Ni]12(c3n(n[n+]4c3CCCC4)c3c4n1c1c(c4cc(c3)C(C)(C)C)cc(cc1n1n[n+]3c(c21)CCCC3)C(C)(C)C)O[Si](C)(C)C.ClCCl
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	11.43 ± 0.0008 Å
b	13.2816 ± 0.0011 Å
c	13.6078 ± 0.0012 Å
α	72.352 ± 0.003°
β	70.181 ± 0.003°
γ	74.277 ± 0.003°
Cell volume	1819.1 ± 0.3 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1886
Weighted residual factors for all reflections included in the refinement	0.2093
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290167 (current)	2024-03-04	cif/ Updating files of 7714908, 7714909, 7714910, 7714911, 7714912, 7714913, 7714914, 7714915, 7714916, 7714917, 7714918, 7714919, 7714920 Original log message: Adding full bibliography for 7714908--7714920.cif.	7714913.cif
288690	2024-01-05	cif/ Adding structures of 7714908, 7714909, 7714910, 7714911, 7714912, 7714913, 7714914, 7714915, 7714916, 7714917, 7714918, 7714919, 7714920 via cif-deposit CGI script.	7714913.cif