Information card for entry 7713073

Structure parameters

• Formula: C27 H31 N5 O2 Zn
• Calculated formula: C27 H31 N5 O2 Zn
• SMILES: [Zn]12(Oc3c([N]2=CN2CCCC2)cccc3)Oc2ccccc2[N]1=CN1CCCC1.n1ccccc1
• 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: 10.7763 ± 0.0003 Å
• b: 11.2517 ± 0.0003 Å
• c: 12.624 ± 0.0003 Å
• α: 93.987 ± 0.002°
• β: 111.862 ± 0.001°
• γ: 115.434 ± 0.001°
• Cell volume: 1233.9 ± 0.06 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• 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