Information card for entry 2221193

Structure parameters

• Chemical name: 4,4'-Bipyridine‒2-hydroxypropane-1,2,3-tricarboxylic acid (3/2)
• Formula: C42 H40 N6 O14
• Calculated formula: C42 H40 N6 O14
• SMILES: n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.OC(=O)C(CC(=O)O)(CC(=O)O)O.OC(=O)C(CC(=O)O)(CC(=O)O)O
• Title of publication: 4,4'-Bipyridine‒2-hydroxypropane-1,2,3-tricarboxylic acid (3/2)
• Authors of publication: Soleimannejad, Janet; Aghabozorg, Hossein; Najafi, Shokoh; Nasibipour, Mina; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o532 - o533
• a: 7.0371 ± 0.0002 Å
• b: 33.5054 ± 0.001 Å
• c: 8.4715 ± 0.0002 Å
• α: 90°
• β: 90.302 ± 0.002°
• γ: 90°
• Cell volume: 1997.39 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes