Crystallography Open Database

Information card for entry 7714911

Preview

Coordinates	7714911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H40 Cl3 N7 Ni
Calculated formula	C33 H40 Cl3 N7 Ni
SMILES	[Ni]12(Cl)n3c4c(c5c3c(n3n[n+]6c(c13)CCCC6)cc(c5)C(C)(C)C)cc(cc4n1n[n+]3c(c21)CCCC3)C(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	7.6503 ± 0.0005 Å
b	13.2697 ± 0.0008 Å
c	16.4268 ± 0.0011 Å
α	77.84 ± 0.003°
β	86.166 ± 0.003°
γ	79.99 ± 0.003°
Cell volume	1604.58 ± 0.18 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	7714911.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.	7714911.cif