Information card for entry 1502778

Structure parameters

• Formula: C20 H12 Br2 N2 Ni O2
• Calculated formula: C20 H12 Br2 N2 Ni O2
• SMILES: Brc1c2[N]3=Cc4c(O[Ni]53[N](=Cc3c(O5)cccc3)c2c(Br)cc1)cccc4
• Title of publication: π-Conjugated Poly(aryleneethynylene)s Consisting of Salophen and Ni−Salophen Units in the π-Conjugated Main Chain: Preparation and Chemical Properties
• Authors of publication: Fukumoto, Hiroki; Yamane, Kazuto; Kase, Yumiko; Yamamoto, Takakazu
• Journal of publication: Macromolecules
• Year of publication: 2010
• Journal volume: 43
• Journal issue: 24
• Pages of publication: 10366
• a: 10.084 ± 0.002 Å
• b: 14.552 ± 0.004 Å
• c: 24.36 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3574.6 ± 1.5 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No