Information card for entry 7005549

Structure parameters

• Common name: (iPr2Im)2(CN)(C4H8CN)Ni(ii) benzene solvate
• Chemical name: (iPr2Im)2(CN)(C4H8CN)Ni(II) benzene solvate
• Formula: C30 H46 N6 Ni
• Calculated formula: C30 H46 N6 Ni
• SMILES: [Ni](=C1N(C=CN1C(C)C)C(C)C)(=C1N(C=CN1C(C)C)C(C)C)(C#N)CCCCC#N.c1ccccc1
• Title of publication: Efficient nickel mediated carbon-carbon bond cleavage of organonitriles.
• Authors of publication: Schaub, Thomas; Döring, Christian; Radius, Udo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 20
• Pages of publication: 1993 - 2002
• a: 31.961 ± 0.004 Å
• b: 10.228 ± 0.002 Å
• c: 23.529 ± 0.006 Å
• α: 90°
• β: 124.61 ± 0.02°
• γ: 90°
• Cell volume: 6330 ± 3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No