Information card for entry 7102228

Structure parameters

• Formula: C72 H68 Cu3 Mo12 N24 O42 P
• Calculated formula: C72 H64 Cu3 Mo12 N24 O42 P
• Title of publication: An unusual polyoxometalate-encapsulating 3D polyrotaxane framework formed by molecular squares threading on a twofold interpenetrated diamondoid skeleton
• Authors of publication: Wang, Xin-Long; Qin, Chao; Wang, En-Bo; Su, Zhong-Min
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 41
• Pages of publication: 4245 - 4247
• a: 18.443 ± 0.003 Å
• b: 18.443 ± 0.003 Å
• c: 15.166 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5158.5 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 118
• Hermann-Mauguin space group symbol: P -4 n 2
• Hall space group symbol: P -4 -2n
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No