Information card for entry 4080489

Structure parameters

• Formula: C19 H14 Br N S
• Calculated formula: C19 H14 Br N S
• SMILES: Brc1c(/C=N/c2c(Sc3ccccc3)cccc2)cccc1
• Title of publication: Nickel(II) and Palladium(II) Complexes with Tridentate [C,N,S] and [C,N,P] Ligands: Syntheses, Characterization, and Catalytic Norbornene Polymerization
• Authors of publication: Qiao, Ya-Lin; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1932
• a: 29.613 ± 0.019 Å
• b: 7.948 ± 0.005 Å
• c: 17.26 ± 0.011 Å
• α: 90°
• β: 123.962 ± 0.008°
• γ: 90°
• Cell volume: 3369 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1788
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No