Information card for entry 2212179

Structure parameters

• Chemical name: di-μ-aqua-κ^4^O^1^:O^1'^-bis(μ-2,5-dianilinoterephthalo- κ^2^O:O')bis[triaquacalcium(I)] tetrahydrate
• Formula: C40 H52 Ca2 N4 O20
• Calculated formula: C40 H52 Ca2 N4 O20
• Title of publication: Calcium anilate hexahydrate
• Authors of publication: Schmidt, Martin U.; Schmiermund, Torsten; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m360 - m362
• a: 22.4368 ± 0.0011 Å
• b: 7.1515 ± 0.0004 Å
• c: 28.9753 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4649.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1212
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2624
• Weighted residual factors for all reflections included in the refinement: 0.2746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes