Information card for entry 7706256

Structure parameters

• Formula: C43 H60 O6
• Calculated formula: C43 H60 O6
• SMILES: O(C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)c1cc2c(C(CC32c2c(ccc(OC(=O)O[C@H]4[C@@H](CC[C@H](C4)C)C(C)C)c2)C(C3)(C)C)(C)C)cc1
• Title of publication: CFA-18: a homochiral metal-organic framework (MOF) constructed from rigid enantiopure bistriazolate linker molecules.
• Authors of publication: Knippen, Katharina; Bredenkötter, Björn; Kanschat, Lisa; Kraft, Maryana; Vermeyen, Tom; Herrebout, Wouter; Sugimoto, Kunihisa; Bultinck, Patrick; Volkmer, Dirk
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 44
• Pages of publication: 15758 - 15768
• a: 9.673 ± 0.0005 Å
• b: 10.5884 ± 0.0005 Å
• c: 39.5971 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4055.6 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No