Information card for entry 4342380

Structure parameters

• Formula: C32 H56 K N2 O7 Ta
• Calculated formula: C32 H56 K N2 O7 Ta
• SMILES: [TaH2]12345678([cH]9[cH]1[cH]5[cH]3[cH]79)[cH]1[cH]4[cH]2[cH]6[cH]81.[K]1234567[O]8CC[N]95CC[O]1CC[O]4CC[N]7(CC[O]2CC[O]3CC9)CC[O]6CC8.O1CCCC1
• Title of publication: Anionic Tantalum Dihydride Complexes: Heterobimetallic Coupling Reactions and Reactivity toward Small-Molecule Activation.
• Authors of publication: Ostapowicz, Thomas G.; Fryzuk, Michael D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 2357
• a: 10.1731 ± 0.0004 Å
• b: 32.8881 ± 0.0014 Å
• c: 10.3502 ± 0.0005 Å
• α: 90°
• β: 92.087 ± 0.001°
• γ: 90°
• Cell volume: 3460.6 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No