Information card for entry 7225815

Structure parameters

• Formula: C25 H26 Cl N O2
• Calculated formula: C25 H26 Cl N O2
• SMILES: [Cl-].OC(c1ccccc1)(c1ccccc1)c1ccccc1.[nH+]1cc(ccc1)C.O
• Title of publication: Synergism in host‒guest selectivity of picolinium chlorides by triphenylsilanol and triphenylmethanol
• Authors of publication: Batisai, Eustina; Su, Hong; Nassimbeni, Luigi R.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 31
• Pages of publication: 5952
• a: 8.5764 ± 0.0017 Å
• b: 8.9494 ± 0.0018 Å
• c: 15.567 ± 0.003 Å
• α: 89.44 ± 0.03°
• β: 85.34 ± 0.03°
• γ: 63.17 ± 0.03°
• Cell volume: 1062.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No