Information card for entry 4075237

Structure parameters

• Formula: C13 H21 Br N2 O
• Calculated formula: C13 H21 Br N2 O
• SMILES: [Br-].n1(c[n+](c2c1cccc2)C(C)C)C(C)C.O
• Title of publication: Palladium(II) Complexes of a Sterically Bulky, Benzannulated N-Heterocyclic Carbene with Unusual Intramolecular C−H···Pd and Ccarbene···Br Interactions and Their Catalytic Activities
• Authors of publication: Huynh, Han Vinh; Han, Yuan; Ho, Joanne Hui Hui; Tan, Geok Kheng
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 3267
• a: 8.9656 ± 0.0005 Å
• b: 9.1636 ± 0.0005 Å
• c: 9.7359 ± 0.0005 Å
• α: 77.346 ± 0.001°
• β: 66.42 ± 0.001°
• γ: 83.55 ± 0.001°
• Cell volume: 715.01 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No