Information card for entry 7041268

Structure parameters

• Chemical name: [Fe(TPFPP)(4NMe2PyNO)2]BF4
• Formula: C76.5 H50 B Cl2 F24 Fe N8 O2
• Calculated formula: C76.5 H50 B Cl2 F24 Fe N8 O2
• Title of publication: Spin-crossover between high-spin (S = 5/2) and low-spin (S = 1/2) states in six-coordinate iron(iii) porphyrin complexes having two pyridine-N oxide derivatives.
• Authors of publication: Ide, Yuki; Murai, Nami; Ishimae, Hiroki; Suzuki, Masaaki; Mori, Shigeki; Takahashi, Masashi; Nakamura, Mikio; Yoshino, Katsumi; Ikeue, Takahisa
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 46
• Journal issue: 1
• Pages of publication: 242 - 249
• a: 14.7563 ± 0.0016 Å
• b: 15.299 ± 0.002 Å
• c: 18.938 ± 0.002 Å
• α: 92.515 ± 0.014°
• β: 108.315 ± 0.01°
• γ: 117.216 ± 0.008°
• Cell volume: 3519.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1373
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No