Information card for entry 7250206

Structure parameters

• Formula: C42 H36 O10 S2
• Calculated formula: C42 H36 O10 S2
• Title of publication: Structural variety in calcium metal–organic frameworks with a tetratopic carboxylate ligand
• Authors of publication: Zhao, Baiwen; Clarkson, Guy J.; Liu, Jie; Le, Thi Huong; Marrot, Jérôme; Millange, Franck; Frigoli, Michel; Walton, Richard I.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 18
• Pages of publication: 2830 - 2840
• a: 6.8684 ± 0.0002 Å
• b: 13.8322 ± 0.0004 Å
• c: 14.4683 ± 0.0005 Å
• α: 105.538 ± 0.002°
• β: 95.126 ± 0.002°
• γ: 101.433 ± 0.002°
• Cell volume: 1283.2 ± 0.07 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.2249
• Weighted residual factors for all reflections included in the refinement: 0.2456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No