Information card for entry 7025498

Structure parameters

• Formula: C44 H52 N2 Ni
• Calculated formula: C44 H52 N2 Ni
• SMILES: [Ni]1234([N](=C5C(=[N]1c1c(cccc1C(C)C)C(C)C)c1c6c5cccc6ccc1)c1c(cccc1C(C)C)C(C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• Title of publication: Synthesis and exchange reactions of Ni-dimine-COD, acetylene and olefin complexes.
• Authors of publication: Sgro, Michael J.; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 25
• Pages of publication: 5786 - 5794
• a: 11.5009 ± 0.0006 Å
• b: 17.8623 ± 0.0009 Å
• c: 18.351 ± 0.0009 Å
• α: 99.293 ± 0.002°
• β: 92.622 ± 0.002°
• γ: 99.846 ± 0.002°
• Cell volume: 3655.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.1008
• 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