Information card for entry 4320002

Structure parameters

• Formula: C96 H102 Mo2 N12 Na2 O10.61
• Calculated formula: C96 H102 Mo2 N12 Na2 O10.61
• SMILES: c1(ccccc1)N1CC[N]23[Mo]1(N(c1ccccc1)CC2)(N(c1ccccc1)CC3)[N]#[N][Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[N]#[N][Mo]123N(c4ccccc4)CC[N]3(CCN2c2ccccc2)CCN1c1ccccc1.C1CCCO1.[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.C1CCCO1
• Title of publication: Synthesis, Structure, and Electrochemical Studies of Molybdenum and Tungsten Dinitrogen, Diazenido, and Hydrazido Complexes That Contain Aryl-Substituted Triamidoamine Ligands
• Authors of publication: George E. Greco; Richard R. Schrock
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3861 - 3878
• a: 13.3659 ± 0.0015 Å
• b: 13.3659 ± 0.0015 Å
• c: 93.012 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14390 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No