Information card for entry 7152363

Structure parameters

• Common name: cone-3
• Formula: C57 H66 O6
• Calculated formula: C57 H66 O6
• SMILES: O(c1c2cc(cc1COCc1c(OCc3ccccc3)c(cc(c1)C(C)(C)C)COCc1c(OCc3ccccc3)c(cc(c1)C(C)(C)C)COC2)C(C)(C)C)Cc1ccccc1
• Title of publication: Hexahomotrioxacalix[3]arene derivatives as ionophores for molecular recognition of dopamine, serotonin and phenylethylamine.
• Authors of publication: Ni, Xin-Long; Rahman, Shofiur; Wang, Shi; Jin, Cheng-Cheng; Zeng, Xi; Hughes, David L.; Redshaw, Carl; Yamato, Takehiko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 23
• Pages of publication: 4618 - 4626
• a: 27.9648 ± 0.0013 Å
• b: 9.851 ± 0.0006 Å
• c: 34.664 ± 0.0017 Å
• α: 90°
• β: 101.179 ± 0.004°
• γ: 90°
• Cell volume: 9368.1 ± 0.9 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: A 1 2/a 1
• Hall space group symbol: -A 2ya
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No