Information card for entry 7004940

Structure parameters

• Formula: C29 H38 Cu N4 Se
• Calculated formula: C29 H38 Cu N4 Se
• SMILES: Cc1c(c(c2=Cc3c(c(c4C=c5c(c(c(C)[n]5[Cu]([n]12)(n34)N=C=[Se])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: 11.6588 ± 0.0009 Å
• b: 16.2256 ± 0.0011 Å
• c: 15.5222 ± 0.0017 Å
• α: 90°
• β: 110.596 ± 0.01°
• γ: 90°
• Cell volume: 2748.7 ± 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: 0.0767
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No