Information card for entry 4345190

Structure parameters

• Formula: C39 H73 Br2 Cu O16 P2 Ti4
• Calculated formula: C39 H62 Br2 Cu O16 P2 Ti4
• Title of publication: Cocrystal of {Ti4} and {Ti6} Clusters with Enhanced Photochemical Properties
• Authors of publication: Wang, Jian-Fang; Fang, Wei-Hui; Li, Dong-Sheng; Zhang, Lei; Zhang, Jian
• Journal of publication: Inorganic Chemistry
• Year of publication: 2017
• a: 15.3644 ± 0.0012 Å
• b: 16.4557 ± 0.0007 Å
• c: 23.4463 ± 0.0018 Å
• α: 90°
• β: 108.091 ± 0.005°
• γ: 90°
• Cell volume: 5634.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0797
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No