Information card for entry 7054162

Structure parameters

• Common name: \6a
• Chemical name: bis(4-phenylpyridinium) carboxy-propynoate methanol solvate
• Formula: C27 H24 N2 O5
• Calculated formula: C27 H24 N2 O5
• SMILES: [nH+]1ccc(cc1)c1ccccc1.O=C([O-])C#CC(=O)[O-].[nH+]1ccc(cc1)c1ccccc1.OC
• Title of publication: Synthesis and solid-state supramolecular chemistry of a series of pyridinium-derived zwitterions
• Authors of publication: Loots, Leigh; Haynes, Delia A.; Roex, Tanya le
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 7
• Pages of publication: 2778
• a: 16.831 ± 0.007 Å
• b: 7.267 ± 0.003 Å
• c: 20.065 ± 0.008 Å
• α: 90°
• β: 110.56 ± 0.006°
• γ: 90°
• Cell volume: 2297.8 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No