Information card for entry 4338846

Structure parameters

• Formula: C64 H100 Al2 N6 O2 Ti
• Calculated formula: C64 H100 Al2 N6 O2 Ti
• Title of publication: Synthesis, structural characterization, and theoretical investigation of compounds containing an Al-O-M-O-Al (M=Ti, Zr) core.
• Authors of publication: Mandal, Swadhin K.; Gurubasavaraj, Prabhuodeyara M.; Roesky, Herbert W.; Oswald, Rainer B.; Magull, Jörg; Ringe, Arne
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 7594 - 7600
• a: 22.6235 ± 0.0009 Å
• b: 17.1285 ± 0.0004 Å
• c: 17.1933 ± 0.0005 Å
• α: 90°
• β: 103.433 ± 0.003°
• γ: 90°
• Cell volume: 6480.2 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.062
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No