Information card for entry 7016104

Structure parameters

• Formula: C14 H14 Br2 N2 Zn
• Calculated formula: C14 H14 Br2 N2 Zn
• SMILES: [Zn]1(Br)(Br)[n]2c(cccc2)C=[N]1c1c(cccc1C)C
• Title of publication: Unsymmetrical diimine chelation to M(ii) (M = Zn, Cd, Pd): atropisomerism, pi-pi stacking and photoluminescence.
• Authors of publication: Saha Roy, Amit; Saha, Pinaki; Mitra, Partha; Sundar Maity, Shyam; Ghosh, Sanjib; Ghosh, Prasanta
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 28
• Pages of publication: 7375 - 7384
• a: 14.411 ± 0.002 Å
• b: 8.4524 ± 0.0014 Å
• c: 13.411 ± 0.002 Å
• α: 90°
• β: 105.942 ± 0.005°
• γ: 90°
• Cell volume: 1570.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.131
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.2765
• Weighted residual factors for all reflections included in the refinement: 0.3119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No