Information card for entry 7229089

Structure parameters

• Chemical name: poly[[aquacalcium(II)]-μ-~3~-(4,4?-dimethoxy-3,3?-biphenyldicarboxylato)]
• Formula: C16 H14 Ca O7
• Calculated formula: C16 H14 Ca O7
• Title of publication: Ab initio structure solution and thermal stability evaluation of a new Ca(II) 3D coordination polymer using synchrotron powder X-ray diffraction data
• Authors of publication: Lundvall, Fredrik; Wragg, David; Vajeeston, Pooniah; Dietzel, Pascal D. C.; Fjellvåg, Helmer
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 24.4632 ± 0.0017 Å
• b: 9.9876 ± 0.0007 Å
• c: 6.6405 ± 0.0005 Å
• α: 90°
• β: 93.113 ± 0.006°
• γ: 90°
• Cell volume: 1620.1 ± 0.2 ų
• Cell temperature: 364 K
• Ambient diffraction temperature: 364 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 R(I) for significantly intense reflections: 4.241
• Goodness-of-fit parameter for all reflections: 49.33
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.6954 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No