Information card for entry 7238089

Structure parameters

• Formula: C64 H55 Br4 Mo12 N8 O43 P
• Calculated formula: C64 H44 Br4 Mo12 N8 O43 P
• Title of publication: Co-existing intermolecular halogen bonding, aryl packing and hydrogen bonding in driving the self-assembly process of Keggin polyoxometalates
• Authors of publication: Han, Zhangang; Zhao, Yulong; Peng, Jun; Tian, Aixiang; Liu, Qun; Ma, Jianfang; Wang, Enbo; Hu, Ninghai
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 63
• Pages of publication: 380
• a: 9.783 ± 0.002 Å
• b: 14.444 ± 0.003 Å
• c: 15.724 ± 0.003 Å
• α: 88.09 ± 0.03°
• β: 72.05 ± 0.03°
• γ: 79.4 ± 0.03°
• Cell volume: 2077 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0872
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.1966
• 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