Information card for entry 7025141

Structure parameters

• Formula: C88 H121 N21 O70.5 Pr9
• Calculated formula: C88 H106 N21 O69.78 Pr9
• Title of publication: Praseodymium(III)-based bis-metallacalix[4]arene with host-guest behaviour.
• Authors of publication: Xu, Gong-Feng; Gamez, Patrick; Teat, Simon J.; Tang, Jinkui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 18
• Pages of publication: 4353 - 4357
• a: 19.1332 ± 0.0004 Å
• b: 19.1332 ± 0.0004 Å
• c: 18.6926 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6843 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No