Information card for entry 7024275

Structure parameters

• Common name: 9Py
• Formula: C77 H85 N4 O12
• Calculated formula: C77 H85 N4 O12
• Title of publication: Versatile assembly of p-carboxylatocalix[4]arene-O-alkyl ethers.
• Authors of publication: Kennedy, Stuart; Teat, Simon J.; Dalgarno, Scott J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 384 - 387
• a: 12.236 ± 0.002 Å
• b: 13.141 ± 0.003 Å
• c: 22.319 ± 0.005 Å
• α: 92.18 ± 0.03°
• β: 100.82 ± 0.03°
• γ: 99.6 ± 0.03°
• Cell volume: 3466.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No