Information card for entry 7200494

Structure parameters

• Formula: C18 H18 N2 O4
• Calculated formula: C18 H18 N2 O4
• SMILES: C(=O)(C#Cc1ccc(cc1)C#CC(=O)[O-])[O-].C1C[NH+]2CC[NH+]1CC2
• Title of publication: Hydrogen-bond network in isomeric phenylenedipropynoic acids and their DABCO salts. Water mediated helical hydrogen bond motifs
• Authors of publication: Saravanakumar, Rajendran; Varghese, Babu; Sankararaman, Sethuraman
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 337 - 346
• a: 9.523 ± 0.0018 Å
• b: 17.603 ± 0.005 Å
• c: 9.8656 ± 0.0017 Å
• α: 90 ± 0.018°
• β: 103.425 ± 0.013°
• γ: 90 ± 0.019°
• Cell volume: 1608.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.2672
• Weighted residual factors for all reflections included in the refinement: 0.2783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No