Information card for entry 7705120

Structure parameters

• Formula: C24 H26 N2 O4
• Calculated formula: C24 H26 N2 O4
• SMILES: COC(=O)c1ccc(C23CC4CC(C2)(CC(C3)C4)c2ccc(cn2)C(=O)OC)nc1
• Title of publication: Formation of a robust, double-walled LiMOF from an L-shaped di-substituted N-heterocyclic adamantane-based ligand.
• Authors of publication: Houlihan, Joanna C. C.; Moratti, Stephen C.; Hanton, Lyall R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 34
• Pages of publication: 12009 - 12017
• a: 6.2054 ± 0.0003 Å
• b: 10.1555 ± 0.0005 Å
• c: 16.7307 ± 0.0009 Å
• α: 83.35 ± 0.004°
• β: 80.041 ± 0.004°
• γ: 76.055 ± 0.004°
• Cell volume: 1004.82 ± 0.09 ų
• Cell temperature: 99.97 ± 0.1 K
• Ambient diffraction temperature: 99.97 ± 0.1 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: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No