Information card for entry 7016032

Structure parameters

• Formula: C101 H151 N Na O16 Ta2
• Calculated formula: C101 H126 N Na O16 Ta2
• SMILES: C12=[N]([Ta]3451Oc1c(cc(cc1Cc1c([O]3[Ta]362Oc2c(cc(cc2C(C)(C)C)C)Cc2c(O3)c(cc(c2)C(C)(C)C)Cc2cc(C)cc(c2O6)C(C)(C)C)c(cc(c1)C(C)(C)C)C5c1c(O4)c(cc(c1)C)C(C)(C)C)C)C(C)(C)C)C(C)(C)C.C1CCCO1.[O]1(CCCC1)[Na]12345([O]6CC[O]2CC[O]3CC[O]1CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1.C1CCCO1
• Title of publication: Insertion and reduction chemistry of isocyanide with a cyclometalated ditantalum hydride complex.
• Authors of publication: Watanabe, Takahito; Kurogi, Takashi; Ishida, Yutaka; Kawaguchi, Hiroyuki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 30
• Pages of publication: 7701 - 7703
• a: 15.8296 ± 0.0018 Å
• b: 16.0469 ± 0.0018 Å
• c: 23.802 ± 0.003 Å
• α: 95.3351 ± 0.0008°
• β: 103.763 ± 0.0008°
• γ: 112.452 ± 0.0015°
• Cell volume: 5312.3 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No