Information card for entry 4087602

Structure parameters

• Formula: C10 H15 Be Br
• Calculated formula: C10 H15 Be Br
• SMILES: Br[Be]1234[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: 7.9899 ± 0.0003 Å
• b: 11.5328 ± 0.0005 Å
• c: 12.394 ± 0.0005 Å
• α: 79.197 ± 0.002°
• β: 73.809 ± 0.002°
• γ: 73.991 ± 0.002°
• Cell volume: 1046.64 ± 0.07 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No