Information card for entry 7217185

Structure parameters

• Formula: C37 H36 Cl2 N2 O4
• Calculated formula: C37 H36 Cl2 N2 O4
• SMILES: ClCCl.O(c1c2cccc1Cc1c(O)c(ccc1)Cc1cccc(c1OCCCC#N)Cc1cccc(c1O)C2)CCCC#N
• Title of publication: Hydrogen bonding effects in anion binding calixarenes
• Authors of publication: Qureshi, Naseem; Yufit, Dimitri S.; Steed, Kirsty M.; Howard, Judith A. K.; Steed, Jonathan W.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 36
• Pages of publication: 8413
• a: 10.0646 ± 0.0011 Å
• b: 15.6235 ± 0.0017 Å
• c: 20.246 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3183.6 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No