Information card for entry 1551308

Structure parameters

• Common name: H2NiInL
• Formula: C39 H62 In N4 Ni P3
• Calculated formula: C39 H62 In N4 Ni P3
• SMILES: [In]12N(c3c(N(c4ccccc4N1C[P]([NiH2]14)(C(C)C)C(C)C)c5ccccc5N2C[P]1(C(C)C)C(C)C)cccc3)C[P]4(C(C)C)C(C)C
• Title of publication: Thermodynamic and Kinetic Studies of H2 and N2 Binding to Bimetallic Nickel-Group 13 Complexes and Neutron Structure of a Ni(η2-H2) Adduct
• Authors of publication: Cammarota, Ryan; Xie, Jing; Burgess, Samantha; Vogiatzis, Konstantinos; Ye, Jingyun; Vollmer, Matthew; Linehan, John C.; Appel, Aaron M.; hoffmann, christina; Wang, Xiaoping; Young, Jr., Victor; Lu, Connie
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 12.201 ± 0.001 Å
• b: 14.5638 ± 0.0012 Å
• c: 22.547 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4006.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.613
• Diffraction radiation wavelength: 0.6 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No