Information card for entry 7111286

Structure parameters

• Formula: C62 H77 N9 O4
• Calculated formula: C62 H77 N9 O4
• SMILES: n1c2ccc1C(c1[nH]c(cc1)C(c1nc(cc1)=C1c3[nH]c(cc3)C(c3[nH]c(cc3)C(c3[nH]c(cc3)C=2c2[nH]c(cc2)C(c2[nH]c(cc2)C(c2[nH]c1cc2)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C.O.OCC.CC(=O)OCC
• Title of publication: Synthesis and X-ray structure of a three dimensional calixphyrin
• Authors of publication: Bucher, Christophe; Zimmerman, Rebecca S.; Lynch, Vincent; Sessler, Jonathan L.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 14
• Pages of publication: 1646 - 1647
• a: 10.3046 ± 0.0002 Å
• b: 20.6383 ± 0.0003 Å
• c: 26.607 ± 0.0005 Å
• α: 90°
• β: 93.783 ± 0.001°
• γ: 90°
• Cell volume: 5646.17 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.2
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103738
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No