Information card for entry 7713076

Structure parameters

• Formula: C21 H29 Al N4 O3
• Calculated formula: C21 H29 Al N4 O3
• SMILES: [Al]12(Oc3c([N]1=CN(C)C)cccc3)(Oc1c([N]2=CN(C)C)cccc1)OC(C)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: 10.6976 ± 0.0005 Å
• b: 7.7241 ± 0.0004 Å
• c: 25.9622 ± 0.0011 Å
• α: 90°
• β: 95.4237 ± 0.0015°
• γ: 90°
• Cell volume: 2135.63 ± 0.17 ų
• Cell temperature: 115 ± 0.1 K
• Ambient diffraction temperature: 115 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα~1~
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No