Information card for entry 1519459

Structure parameters

• Formula: C3 H8 Br N Pd
• Calculated formula: C3 H8 Br N Pd
• SMILES: [NH3][Pd]12([CH2]=[CH]1C2)Br
• Title of publication: C3H8BrNPd
• Authors of publication: Boag, Neil; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 884
• a: 5.9865 ± 0.0002 Å
• b: 11.5083 ± 0.0004 Å
• c: 9.1055 ± 0.0003 Å
• α: 90°
• β: 98.287 ± 0.001°
• γ: 90°
• Cell volume: 620.77 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No