Information card for entry 1507234

Structure parameters

• Formula: C45 H64 I2 N2 Ni O5
• Calculated formula: C45 H63.068 I2 N2 Ni O5
• SMILES: Ic1ccc2O[Ni]34Oc5ccc(I)cc5C=[N]4c4c([N]3=Cc2c1)cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4.OC
• Title of publication: Poly(salphenyleneethynylene)s: A New Class of Soluble, Conjugated, Metal-Containing Polymers
• Authors of publication: Leung, Alfred C. W.; Chong, Jonathan H.; Patrick, Brian O.; MacLachlan, Mark J.
• Journal of publication: Macromolecules
• Year of publication: 2003
• Journal volume: 36
• Journal issue: 14
• Pages of publication: 5051
• a: 21.2475 ± 0.0015 Å
• b: 8.9428 ± 0.0004 Å
• c: 25.4798 ± 0.0018 Å
• α: 90°
• β: 111.589 ± 0.003°
• γ: 90°
• Cell volume: 4501.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No