Information card for entry 7107901

Structure parameters

• Formula: C220 H290 N2 Na4 O24 Ta4
• Calculated formula: C220 H290 N2 Na4 O24 Ta4
• SMILES: [Ta]1234=[N]=[TaH]56Oc7c(cc(cc7Cc7c([O]5[Na]58[O]1[Na]1([O]2c2c(cc(cc2Cc2c4c(cc(c2)C(C)(C)C)Cc2c(O3)c(cc(c2)C)C(C)(C)C)C)C(C)(C)C)[O]5[Ta]23(=[N]=[TaH]45Oc9c(cc(cc9Cc9c([O]14)c(cc(c9)C(C)(C)C)Cc1c(O5)c(cc(c1)C)C(C)(C)C)C)C(C)(C)C)[O]8c1c(cc(cc1Cc1c3c(cc(c1)C(C)(C)C)Cc1c(O2)c(cc(c1)C)C(C)(C)C)C)C(C)(C)C)c(cc(c7)C(C)(C)C)Cc1c(O6)c(cc(c1)C)C(C)(C)C)C)C(C)(C)C.[Na]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.[Na]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Multielectron reduction of diazoalkane and azides via reversible cyclometalation in ditantalum complexes
• Authors of publication: Takashi Kurogi; Yutaka Ishida; Tsubasa Hatanaka; Hiroyuki Kawaguchi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6809
• a: 16.9098 ± 0.0017 Å
• b: 29.072 ± 0.003 Å
• c: 21.836 ± 0.002 Å
• α: 90°
• β: 103.604 ± 0.0016°
• γ: 90°
• Cell volume: 10433.4 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No