Information card for entry 7036185

Structure parameters

• Chemical name: 1f
• Formula: C15 H15 Br N4
• Calculated formula: C15 H15 Br N4
• SMILES: [Br-].n1ccccc1Cn1c[n+](cc1)Cc1ncccc1
• Title of publication: Solid-state structure, solution-state behaviour and catalytic activity of electronically divergent C,N-chelating palladium-N-heterocyclic carbene complexes.
• Authors of publication: Chapman, Michael R.; Lake, Benjamin R. M.; Pask, Christopher M.; Nguyen, Bao N.; Willans, Charlotte E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15938 - 15948
• a: 8.1157 ± 0.0002 Å
• b: 16.6921 ± 0.0004 Å
• c: 10.8193 ± 0.0003 Å
• α: 90°
• β: 98.625 ± 0.003°
• γ: 90°
• Cell volume: 1449.09 ± 0.07 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No