Information card for entry 7025503

Structure parameters

• Formula: C38 H50 N2 Ni O2
• Calculated formula: C38 H50 N2 Ni O2
• SMILES: [Ni]12([N](=C(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[CH](=[CH]2C(=O)OC)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: 14.6319 ± 0.0004 Å
• b: 9.4273 ± 0.0003 Å
• c: 25.7606 ± 0.0008 Å
• α: 90°
• β: 94.676 ± 0.002°
• γ: 90°
• Cell volume: 3541.57 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No