Information card for entry 4333854

Structure parameters

• Formula: C40 H36 Cl6 N6
• Calculated formula: C40 H36 Cl6 N6
• SMILES: c12ccccc1C(C(=N2)C1C=Nc2c(NC=C(C3=Nc4ccccc4C3(C)C)C=Nc3c(NC=1)cccc3)cccc2)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Indolenine meso-Substituted Dibenzotetraaza[14]annulene and Its Coordination Chemistry toward the Transition Metal Ions MnIII, FeIII, CoII, NiII, CuII, and PdII
• Authors of publication: Hamid Khaledi; Marilyn M. Olmstead; Hapipah Mohd Ali; Noel F. Thomas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1926 - 1941
• a: 7.9871 ± 0.0002 Å
• b: 19.6913 ± 0.0002 Å
• c: 12.3598 ± 0.0002 Å
• α: 90°
• β: 105.868 ± 0.002°
• γ: 90°
• Cell volume: 1869.83 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0366
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No