Information card for entry 4333855

Structure parameters

• Formula: C38 H36 Cl2 N6
• Calculated formula: C38 H36 Cl2 N6
• SMILES: c12ccccc2C(C(N1)=C1C=[NH+]c2c(N=CC(=C3C(c4c(cccc4)N3)(C)C)C=[NH+]c3c(N=C1)cccc3)cccc2)(C)C.[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: 6.6659 ± 0.0003 Å
• b: 14.5944 ± 0.0007 Å
• c: 16.4058 ± 0.0008 Å
• α: 90°
• β: 100.606 ± 0.003°
• γ: 90°
• Cell volume: 1568.77 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No