Information card for entry 2004502

Structure parameters

• Chemical name: catena-(Triaqua-(3-furancarboxylato)calcium 3-furancarboxylate)
• Formula: C10 H12 Ca O9
• Calculated formula: C10 H12 Ca O9
• Title of publication: The Role of C—H···O Bonds in Stabilizing 3-Furancarboxylic Acid and its Complexes with Calcium and Strontium
• Authors of publication: Paluchowska, B.; Maurin, J. K.; Leciejewicz, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 342 - 347
• a: 7.108 ± 0.001 Å
• b: 29.295 ± 0.006 Å
• c: 6.565 ± 0.001 Å
• α: 90°
• β: 91.88 ± 0.03°
• γ: 90°
• Cell volume: 1366.3 ± 0.4 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: 0.0458
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections: 0.1316
• Weighted residual factors for significantly intense reflections: 0.1243
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No