Information card for entry 7151554

Structure parameters

• Formula: C29 H30 Cl3 N O4
• Calculated formula: C29 H30 Cl3 N O4
• SMILES: N(=C1\[C@H]2CCC[C@H]1Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2)\O.ClC(Cl)Cl.N(=C1\[C@@H]2CCC[C@@H]1Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2)\O.ClC(Cl)Cl
• Title of publication: Factors influencing solvent adduct formation by calixarenes in the solid state.
• Authors of publication: Asfari, Zouhair; Bilyk, Alexander; Bond, Cameron; Harrowfield, Jack M.; Koutsantonis, George A.; Lengkeek, Nigel; Mocerino, Mauro; Skelton, Brian W.; Sobolev, Alexandre N.; Strano, Simon; Vicens, Jacques; White, Allan H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 387 - 396
• a: 11.187 ± 0.002 Å
• b: 12.038 ± 0.002 Å
• c: 12.244 ± 0.002 Å
• α: 61.561 ± 0.002°
• β: 69.877 ± 0.002°
• γ: 74.679 ± 0.002°
• Cell volume: 1351.3 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections: 0.943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No