Information card for entry 4114344

Structure parameters

• Formula: C36 H40 N4 O2
• Calculated formula: C36 H40 N4 O2
• SMILES: c12ccc(c3ccc(C(c4oc(cc4)C(C)(C)c4ccc(c5ccc(C(c6oc(cc6)C2(C)C)(C)C)[nH]5)[nH]4)(C)C)[nH]3)[nH]1
• Title of publication: Calix[2]bipyrrole[2]furan and Calix[2]bipyrrole[2]thiophene: New Pyrrolic Receptors Exhibiting a Preference for Carboxylate Anions
• Authors of publication: Jonathan L. Sessler; Deqiang An; Won-Seob Cho; Vincent Lynch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 13646 - 13647
• a: 10.6046 ± 0.0001 Å
• b: 18.4424 ± 0.0004 Å
• c: 7.9205 ± 0.0002 Å
• α: 90°
• β: 107.209 ± 0.001°
• γ: 90°
• Cell volume: 1479.7 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1372
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No