Information card for entry 2021354

Structure parameters

• Chemical name: Bis(μ-1,4-dimethyltribenzo[<i>b</i>,<i>e</i>,<i>h</i>][1,4,7]triazacyclonona-2,5,8-trien-7-ido)-1:2κ^2^<i>N</i>^1^,<i>N</i>^7^:κ<i>N</i>^7^; 1:2κ<i>N</i>^7^:κ^2^<i>N</i>^7^,<i>C</i>^6^-bis[(μ-1,4-dimethyltribenzo[<i>b</i>,<i>e</i>,<i>h</i>][1,4,7]triazacyclonona-2,5,8-trien-7-ido-κ<i>N</i>^7^)iron(II)]
• Formula: C80 H72 Fe2 N12
• Calculated formula: C80 H72 Fe2 N12
• SMILES: c12ccccc1n(c1ccccc1n(c1ccccc1n2[Fe]1[N]2(c3ccccc3N(c3ccccc3N(c3ccccc23)C)C)[Fe]2([N]31c1ccccc1N(c1ccccc1[N]2(c1ccccc31)C)C)n1c2ccccc2n(c2ccccc2n(c2ccccc12)C)C)C)C
• Title of publication: Iron(II) complexes of dimethyltriazacyclophane
• Authors of publication: Lee, Wei-Tsung; Zeller, Matthias; Upp, David; Politanska, Yuliya; Steinman, Doug; Al-Assil, Talal; Becker, Daniel P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• a: 21.758 ± 0.002 Å
• b: 12.7682 ± 0.0013 Å
• c: 31.382 ± 0.003 Å
• α: 90°
• β: 109.191 ± 0.005°
• γ: 90°
• Cell volume: 8233.8 ± 1.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1283
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes