Information card for entry 4072431

Structure parameters

• Formula: C16 H19 Br N2 Ni
• Calculated formula: C16 H19 Br N2 Ni
• SMILES: [Ni]1234(Br)(=C5N(c6c(N5CC)cccc6)CC)[cH]5[cH]4[cH]3[cH]2[cH]15
• Title of publication: A Nickel(II)-Cornered Molecular Rectangle with Biscarbene and 4,4′-Bipyridine Bridging Groups
• Authors of publication: Hahn, F. Ekkehardt; Radloff, Christian; Pape, Tania; Hepp, Alexander
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6408
• a: 10.2497 ± 0.0004 Å
• b: 10.7909 ± 0.0005 Å
• c: 14.198 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1570.35 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No