Information card for entry 4306812

Structure parameters

• Chemical name: (Me2calix)TiNN(Me)Ph . 2(C7H8)
• Formula: C67 H82 N2 O4 Ti
• Calculated formula: C67 H82 N2 O4 Ti
• SMILES: [Ti]123(=NN(C)c4ccccc4)[O](c4c5cc(cc4Cc4c(O3)c(cc(c4)C(C)(C)C)Cc3c([O]1C)c(cc(c3)C(C)(C)C)Cc1c(O2)c(cc(c1)C(C)(C)C)C5)C(C)(C)C)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Synthesis, Structures and Reactivity of Group 4 Hydrazido Complexes Supported by Calix[4]arene Ligands
• Authors of publication: Andrew J. Clulow; Jonathan D. Selby; Michael G. Cushion; Andrew D. Schwarz; Philip Mountford
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 12049 - 12062
• a: 20.9438 ± 0.0003 Å
• b: 13.0864 ± 0.0002 Å
• c: 23.3105 ± 0.0005 Å
• α: 90°
• β: 111.651 ± 0.0006°
• γ: 90°
• Cell volume: 5938.15 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1333
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1748
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No