Information card for entry 7025497

Structure parameters

• Formula: C72 H80 N4 Ni
• Calculated formula: C72 H80 N4 Ni
• SMILES: c1(c(cc(cc1C)C)C)[N]1=C2C(c3c4c2cccc4ccc3)=[N]([Ni]21[N](c1c(cc(cc1C)C)C)=C1C(c3cccc4cccc1c34)=[N]2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C1CCCCC1.C1CCCCC1
• 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: 16.524 ± 0.003 Å
• b: 23.805 ± 0.004 Å
• c: 14.728 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5793.3 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No