Information card for entry 7701905

Structure parameters

• Formula: C56 H68 Br2 Mo12 N4 O52 S
• Calculated formula: C56 H68 Br2 Mo12 N4 O52 S
• Title of publication: Supramolecular self-assembly for designing non-centrosymmetric crystals based on Keggin polyoxometallates and crown ether.
• Authors of publication: Xiong, Jun; Kubo, Kazuya; Lü, Shao-Fang; Li, Ming; Nakamura, Takayoshi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 39
• Pages of publication: 14001 - 14007
• a: 10.465 ± 0.002 Å
• b: 24.416 ± 0.005 Å
• c: 17.474 ± 0.004 Å
• α: 90°
• β: 104.36 ± 0.03°
• γ: 90°
• Cell volume: 4325.3 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No