Information card for entry 2016582

Structure parameters

• Chemical name: bis{2,6-bis[(1,3-dimethylimidazolin-2-ylidene)amino]pyridinium} μ-oxido-bis[trichloridoiron(III)]
• Formula: C30 H48 Cl6 Fe2 N14 O
• Calculated formula: C30 H48 Cl6 Fe2 N14 O
• SMILES: CN1CCN(C)C1=Nc1cccc([nH+]1)N=C1N(C)CCN1C.Cl[Fe](Cl)(O[Fe](Cl)(Cl)Cl)Cl.CN1CCN(C)C1=Nc1cccc([nH+]1)N=C1N(C)CCN1C
• Title of publication: Rare examples of base pairing <i>via</i> a protonated pyridine N atom in two salts of <i>N</i>^2^,<i>N</i>^6^-bis(1,3-dimethylimidazolin-2-ylidene)pyridine-2,6-diamine
• Authors of publication: Neuba, Adam; Akin, Enver; Herres-Pawlis, Sonja; Flörke, Ulrich; Henkel, Gerald
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m194 - m197
• a: 10.5673 ± 0.0008 Å
• b: 10.9286 ± 0.0008 Å
• c: 18.3329 ± 0.0014 Å
• α: 90°
• β: 99.438 ± 0.002°
• γ: 90°
• Cell volume: 2088.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes