Information card for entry 7713070

Structure parameters

• Formula: C19 H25 Al N4 O2
• Calculated formula: C19 H25 Al N4 O2
• SMILES: [Al]12(Oc3c([N]1=CN(C)C)cccc3)(Oc1c([N]2=CN(C)C)cccc1)C
• Title of publication: Lithium metal atoms fill vacancies in the germanium network of a type-I clathrate: Synthesis and structural characterization of Ba8Li5Ge41
• Authors of publication: Ghosh, Kowsik; Ovchinnikov, Alexander; Baitinger, Michael; Krnel, Mitja; Burkhardt, Ulrich; Grin, Yuri; Bobev, Svilen
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.0344 ± 0.0013 Å
• b: 13.1284 ± 0.0016 Å
• c: 12.6875 ± 0.0015 Å
• α: 90°
• β: 107.976 ± 0.004°
• γ: 90°
• Cell volume: 1906.7 ± 0.4 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No