Information card for entry 4088446

Structure parameters

• Formula: C72 H81 N2 Ni
• Calculated formula: C72 H81 N2 Ni
• SMILES: [Ni]1234(=C5N(C=CN5c5c(cccc5C(C)C)C(C)C)c5c(cccc5C(C)C)C(C)C)[c]5([c]1([c]2([c]3([c]45c1ccc(cc1)CC)c1ccc(cc1)CC)c1ccc(cc1)CC)c1ccc(cc1)CC)c1ccc(cc1)CC
• Title of publication: Accessing the CpArNi(I) Synthon: Reactions with N-Heterocyclic Carbenes, TEMPO, Sulfur, and Selenium
• Authors of publication: Chakraborty, Uttam; Urban, Franziska; Mühldorf, Bernd; Rebreyend, Christophe; de Bruin, Bas; van Velzen, Niels; Harder, Sjoerd; Wolf, Robert
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1624
• a: 10.88422 ± 0.0001 Å
• b: 20.99784 ± 0.00019 Å
• c: 13.29748 ± 0.00012 Å
• α: 90°
• β: 107.913 ± 0.0009°
• γ: 90°
• Cell volume: 2891.76 ± 0.05 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No