Information card for entry 7216971

Structure parameters

• Formula: C71 H102 N4 O13
• Calculated formula: C71 H101 N4 O13
• SMILES: O(c1c2cc(C(C)(C)C)cc1Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCc3cc(C(=[NH2+])N)ccc3)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)C2)Cc1cc(C(=[NH2+])N)ccc1.C(C(=O)[O-])C(=O)[O-].OCC.OCC.OCC.OCC.O
• Title of publication: Solid-state and solution studies of bis-carboxylate binding by bis-amidinium calix[4]arenes†
• Authors of publication: Camiolo, Salvatore; Gale, Philip A.; Ogden, Mark I.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 8
• Pages of publication: 1294
• a: 10.569 ± 0.003 Å
• b: 12.071 ± 0.003 Å
• c: 27.334 ± 0.007 Å
• α: 94.522 ± 0.005°
• β: 100.971 ± 0.005°
• γ: 95.754 ± 0.005°
• Cell volume: 3389.1 ± 1.5 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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: 0.156
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for all reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections: 1.311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.562
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No