Crystallography Open Database

Information card for entry 7714912

Preview

Coordinates	7714912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H49 N7 Ni O3
Calculated formula	C36 H49 N7 Ni O3
SMILES	[Ni]12(c3n(n[n+]4c3CCCC4)c3c4n1c1c(n5n[n+]6c(c25)CCCC6)cc(cc1c4cc(c3)C(C)(C)C)C(C)(C)C)O.O.O1CCCC1
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	7.7434 ± 0.0004 Å
b	13.6237 ± 0.0007 Å
c	16.4176 ± 0.0009 Å
α	83.877 ± 0.002°
β	85.612 ± 0.002°
γ	77.88 ± 0.002°
Cell volume	1681.08 ± 0.15 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 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	0.0685
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	7714912.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.	7714912.cif