Information card for entry 4087601

Structure parameters

• Formula: C10 H15 Be Cl
• Calculated formula: C10 H15 Be Cl
• SMILES: [Be]1234(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Synthesis, Solid-State Structures, and Computational Studies of Half-Sandwich Cp*BeX (X = Cl, Br, I) Compounds
• Authors of publication: Naglav, Dominik; Tobey, Briac; Neumann, Anja; Bläser, Dieter; Wölper, Christoph; Schulz, Stephan
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 3072
• a: 12.2237 ± 0.0012 Å
• b: 12.0044 ± 0.0012 Å
• c: 14.4492 ± 0.0014 Å
• α: 90°
• β: 106.051 ± 0.005°
• γ: 90°
• Cell volume: 2037.6 ± 0.4 ų
• Cell temperature: 121 ± 1 K
• Ambient diffraction temperature: 121 ± 1 K
• Number of distinct elements: 4
• 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: 0.0751
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No