Information card for entry 7152364

Structure parameters

• Common name: cone-5
• Formula: C54 H87 N3 O6
• Calculated formula: C54 H87 N3 O6
• 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: 11.6724 ± 0.0011 Å
• b: 14.7955 ± 0.0009 Å
• c: 16.7566 ± 0.0018 Å
• α: 97.92 ± 0.007°
• β: 98.124 ± 0.008°
• γ: 105.744 ± 0.007°
• Cell volume: 2709.8 ± 0.4 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 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: 0.0759
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No