Information card for entry 7713078

Structure parameters

• Formula: C23 H29 Al N4 O2
• Calculated formula: C23 H29 Al N4 O2
• SMILES: [Al]12(Oc3c([N]2=CN2CCCC2)cccc3)(Oc2c([N]1=CN1CCCC1)cccc2)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: 11.5025 ± 0.0006 Å
• b: 17.2998 ± 0.001 Å
• c: 11.507 ± 0.0006 Å
• α: 90°
• β: 107.584 ± 0.002°
• γ: 90°
• Cell volume: 2182.8 ± 0.2 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 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: 0.0814
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• 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