Information card for entry 7219008

Structure parameters

• Formula: C60 H72 Br2 Mo12 N6 O52 S
• Calculated formula: C60 H72 Br2 Mo12 N6 O52 S
• Title of publication: Supramolecular cations of (m-halogenated-anilinium)(dibenzo[18]crown-6) in Keggin [SMo12O402−] polyoxometallates
• Authors of publication: Xiong, J.; Kubo, K.; Noro, S.; Akutagawa, T.; Nakamura, T.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 856
• a: 11.225 ± 0.002 Å
• b: 31.408 ± 0.006 Å
• c: 13.382 ± 0.003 Å
• α: 90°
• β: 104.79 ± 0.03°
• γ: 90°
• Cell volume: 4561.6 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No