Information card for entry 7117051

Structure parameters

• Common name: bipyrroledialdhyde
• Chemical name: 3,3',4,4'-tetrakis(methylthio)-[2,2'-bipyrrole]-5,5'-dialdehyde
• Formula: C14 H16 N2 O2 S4
• Calculated formula: C14 H16 N2 O2 S4
• SMILES: S(c1c(c(C=O)[nH]c1c1c(c(c(C=O)[nH]1)SC)SC)SC)C
• Title of publication: Beta-Octakis(methylthio)porphycenes: synthesis, characterisation and third order nonlinear optical studies
• Authors of publication: Anup Rana; Sangsu Lee; Dongho Kim; Pradeepta K. Panda
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7705
• a: 4.918 ± 0.00019 Å
• b: 8.5807 ± 0.0004 Å
• c: 19.8851 ± 0.0008 Å
• α: 90°
• β: 97.072 ± 0.004°
• γ: 90°
• Cell volume: 832.76 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No