Information card for entry 7713068

Structure parameters

• Formula: C21 H20 N2 O
• Calculated formula: C21 H20 N2 O
• SMILES: Oc1c(/N=C(/N2CCCC2)c2c3ccccc3ccc2)cccc1
• 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: 8.7993 ± 0.0002 Å
• b: 9.56 ± 0.0003 Å
• c: 11.033 ± 0.0004 Å
• α: 92.371 ± 0.002°
• β: 100.401 ± 0.002°
• γ: 114.782 ± 0.002°
• Cell volume: 821.64 ± 0.05 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• 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