Information card for entry 7153566

Structure parameters

• Formula: C37 H37 Cl3 N2 Se
• Calculated formula: C37 H37 Cl3 N2 Se
• SMILES: c1c2c3ccc(ccc3c1C=c1nc(C=c3[se]c(=Cc4nc(=C2)c(c4C)CC)cc3)c(c1CC)C)C(C)(C)C.C(Cl)(Cl)Cl
• Title of publication: Synthesis, structural characterization and reactivity of heteroazuliporphyrins.
• Authors of publication: Lash, Timothy D.; El-Beck, Jessica A; Ferrence, Gregory M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 316 - 329
• a: 8.1545 ± 0.0007 Å
• b: 26.714 ± 0.002 Å
• c: 15.641 ± 0.0014 Å
• α: 90°
• β: 104.854 ± 0.001°
• γ: 90°
• Cell volume: 3293.4 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No