Information card for entry 4343414

Structure parameters

• Common name: [K(18-crown-6)][Fe(TPP)(CN)2]
• Formula: C61.5 H59 Cl7 Fe K N6 O6
• Calculated formula: C61.499 H57.898 Cl6.998 Fe K N6 O6
• Title of publication: Bis(cyano) Iron(III) Porphyrinates: What Is the Ground State?
• Authors of publication: Li, Jianfeng; Noll, Bruce C.; Schulz, Charles E.; Scheidt, W. Robert
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 13
• Pages of publication: 6472 - 6485
• a: 12.8299 ± 0.0001 Å
• b: 15.6896 ± 0.0002 Å
• c: 17.3858 ± 0.0002 Å
• α: 70.352 ± 0.001°
• β: 75.048 ± 0.001°
• γ: 70.71 ± 0.001°
• Cell volume: 3068.09 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No