Information card for entry 7004946

Structure parameters

• Formula: C29 H38 N4 S Zn
• Calculated formula: C29 H38 N4 S Zn
• SMILES: Cc1c(c(c2=Cc3c(c(c4C=c5c(c(c(C)[n]5[Zn]([n]12)(n34)N=C=S)CC)CC)CC)CC)CC)CC
• Title of publication: Monomeric and polymeric copper and zinc tripyrrins.
• Authors of publication: Bröring, Martin; Prikhodovski, Serguei; Brandt, Carsten D.; Tejero, Esther Cónsul; Köhler, Silke
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 2
• Pages of publication: 200 - 208
• a: 11.2771 ± 0.0011 Å
• b: 16.1722 ± 0.0012 Å
• c: 15.9937 ± 0.0015 Å
• α: 90°
• β: 108.955 ± 0.011°
• γ: 90°
• Cell volume: 2758.7 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No