Information card for entry 2013723

Structure parameters

• Chemical name: Nonaaquapenta-μ-isophthalato-pentacalcium octahydrate
• Formula: C40 H54 Ca5 O37
• Calculated formula: C40 H54 Ca5 O37
• Title of publication: {[Ca~5~(C~8~H~4~O~4~)~5~(H~2~O)~9~]·8H~2~O}~<i>n~</i>: the first crystallographically characterized non-transition metal salt of isophthalic acid
• Authors of publication: Dale, Sophie H.; Elsegood, Mark R. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: m540 - m542
• a: 15.6289 ± 0.0008 Å
• b: 21.264 ± 0.0011 Å
• c: 17.1852 ± 0.0009 Å
• α: 90°
• β: 112.134 ± 0.002°
• γ: 90°
• Cell volume: 5290.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.047
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes