Information card for entry 7131848

Structure parameters

• Formula: C13 H25 B2 Ce O
• Calculated formula: C13 H25 B2 Ce O
• SMILES: [Ce]123456789%10%11%12([O]%13CCCC%13)([CH]%13=[CH]1[CH]4=[CH]8[CH]7=[CH]6C3[CH]5=[CH]2%13)([H][BH]([H]9)[H]%10)[H][BH]([H]%12)[H]%11
• Title of publication: Mono-cyclononatetraenyl lanthanide complexes.
• Authors of publication: Münzfeld, Luca; Hauser, Adrian; Gamer, Michael T.; Roesky, Peter W.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 7.338 ± 0.0006 Å
• b: 8.7957 ± 0.0004 Å
• c: 23.9487 ± 0.0015 Å
• α: 90°
• β: 92.499 ± 0.006°
• γ: 90°
• Cell volume: 1544.25 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0731
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No