Information card for entry 7215529

Structure parameters

• Formula: C12 H10 O6
• Calculated formula: C12 H10 O6
• SMILES: C(=O)(C#Cc1cc(ccc1)C#CC(=O)O)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: 56.173 ± 0.005 Å
• b: 3.777 ± 0.005 Å
• c: 11.66 ± 0.005 Å
• α: 90 ± 0.005°
• β: 96.062 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2460 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7200492
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No