Information card for entry 7021522

Structure parameters

• Formula: C42 H40 Fe N10
• Calculated formula: C42 H40 Fe N10
• Title of publication: Zwitterionic {Fe(i)Pc(-2)(-)}·(TMP(+)) assemblies comprising anionic iron(i) phthalocyanines and coordinating N,N,N'-trimethylpiperazinium cations.
• Authors of publication: Konarev, Dmitri V.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Lyubovskaya, Rimma N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 27
• Pages of publication: 9870 - 9876
• a: 24.6749 ± 0.0004 Å
• b: 17.5133 ± 0.0003 Å
• c: 17.5399 ± 0.0003 Å
• α: 90°
• β: 113.768 ± 0.001°
• γ: 90°
• Cell volume: 6936.8 ± 0.2 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No