Information card for entry 7016031

Structure parameters

• Formula: C81 H116 N Na O10 Ta2
• Calculated formula: C81 H116 N Na O10 Ta2
• SMILES: C12[Ta]34567[H][Ta]891(Oc1c(cc(cc1Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C)C(C)(C)C)O8)[O]9[Na]1([O]3c3c(Cc8c(c(cc(c8)C)C(C)(C)C)O7)cc(cc3C4c3c(c(cc(c3)C)C(C)(C)C)O5)C(C)(C)C)([O](C)CC[O]1C)[O](C)CCOC)C)C(C)(C)C)[N]26C(C)(C)C
• 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: 22.166 ± 0.003 Å
• b: 13.5778 ± 0.0011 Å
• c: 29.333 ± 0.004 Å
• α: 90°
• β: 103.516 ± 0.006°
• γ: 90°
• Cell volume: 8583.7 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/a 1
• Hall space group symbol: -P 2ya
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No