Information card for entry 7215530

Structure parameters

• Formula: C12 H10 O6
• Calculated formula: C12 H10 O6
• SMILES: C(=O)(C#Cc1ccc(C#CC(=O)O)cc1)O.O.O
• 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: 3.7812 ± 0.0003 Å
• b: 6.1345 ± 0.0005 Å
• c: 13.3677 ± 0.0011 Å
• α: 101.929 ± 0.005°
• β: 93.522 ± 0.005°
• γ: 93.507 ± 0.005°
• Cell volume: 301.94 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7200493
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No