Information card for entry 7701737

Structure parameters

• Formula: C29 H57 N7 O8 Ti3
• Calculated formula: C29 H57 N7 O8 Ti3
• Title of publication: Pyrazole-thermal synthesis: a new approach towards N-rich titanium-oxo clusters with photochromic behaviors.
• Authors of publication: Fan, Xi; Fu, Hao; Zhang, Lei; Zhang, Jian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 23
• Pages of publication: 8049 - 8052
• a: 12.7979 ± 0.0006 Å
• b: 23.8477 ± 0.0014 Å
• c: 13.052 ± 0.0007 Å
• α: 90°
• β: 98.629 ± 0.005°
• γ: 90°
• Cell volume: 3938.4 ± 0.4 ų
• Cell temperature: 100 ± 0.15 K
• Ambient diffraction temperature: 100 ± 0.15 K
• Number of distinct elements: 5
• 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: 0.1118
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.2411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No