Information card for entry 7151974

Structure parameters

• Formula: C87 H123 N7 O9
• Calculated formula: C87 H123 N7 O9
• SMILES: c12c3cc(cc1Cc1cc(cc(c1OC)Cc1cc(cc4c1OCCNC(=O)NCCCN(CCCNC(=O)NCCO2)CCCNC(=O)NCCOc1c(Cc2cc(cc(C4)c2OC)C(C)(C)C)cc(cc1Cc1c(c(cc(c1)C(C)(C)C)C3)OC)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Acid-base modulation of a versatile heteroditopic calix[6]arene based receptor.
• Authors of publication: Cornut, Damien; Marrot, Jérôme; Wouters, Johan; Jabin, Ivan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 18
• Pages of publication: 6373 - 6384
• a: 16.1331 ± 0.0014 Å
• b: 37.634 ± 0.003 Å
• c: 17.1581 ± 0.0015 Å
• α: 90°
• β: 98.715 ± 0.002°
• γ: 90°
• Cell volume: 10297.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1499
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2253
• Weighted residual factors for all reflections included in the refinement: 0.2463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No