Information card for entry 7041486

Structure parameters

• Formula: C39 H49 Cl N4 Ni2
• Calculated formula: C39 H49 Cl N4 Ni2
• SMILES: CC1c2ccc3c4[n]2[Ni]256([CH2]=[CH]72C[Ni]267([n]4c(cc3)C(C)=[N]2c2c(cccc2C(C)C)C(C)C)[Cl]5)[N]=1c1c(cccc1C(C)C)C(C)C
• Title of publication: Dinuclear oxidative addition reactions using an isostructural series of Ni2, Co2, and Fe2 complexes.
• Authors of publication: Behlen, Michael J.; Zhou, You-Yun; Steiman, Talia J.; Pal, Sudipta; Hartline, Douglas R.; Zeller, Matthias; Uyeda, Christopher
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 5493 - 5497
• a: 15.065 ± 0.0006 Å
• b: 16.6481 ± 0.0006 Å
• c: 29.4529 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7386.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No