Information card for entry 7701907

Structure parameters

• Formula: C46 H65 Br2 Mo12 N3 O52 S
• Calculated formula: C46 H65 Br2 Mo12 N3 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: 10.959 ± 0.002 Å
• b: 11.734 ± 0.002 Å
• c: 16.501 ± 0.003 Å
• α: 70.25 ± 0.03°
• β: 79.77 ± 0.03°
• γ: 83.85 ± 0.03°
• Cell volume: 1962.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No