Information card for entry 4126704

Structure parameters

• Formula: C47 H71 N6 Na Ni2 O2
• Calculated formula: C47 H71 N6 Na Ni2 O2
• SMILES: [Na]123([H][Ni]45N(C(=CC(=[N]4Cc4cc6[n]3([Ni]3(N(C6)C(=CC(=[N]3c3c(cccc3C(C)C)C(C)C)C)C)[H]1)[n]254)C)C)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1
• Title of publication: Pairwise H2/D2 Exchange and H2 Substitution at a Bimetallic Dinickel(II) Complex Featuring Two Terminal Hydrides.
• Authors of publication: Manz, Dennis-Helmut; Duan, Peng-Cheng; Dechert, Sebastian; Demeshko, Serhiy; Oswald, Rainer; John, Michael; Mata, Ricardo A.; Meyer, Franc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.1496 ± 0.0005 Å
• b: 13.0401 ± 0.0007 Å
• c: 17.3856 ± 0.0008 Å
• α: 110.631 ± 0.004°
• β: 94.584 ± 0.004°
• γ: 98.545 ± 0.004°
• Cell volume: 2315.3 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No