Information card for entry 7041266

Structure parameters

• Chemical name: FeTMP4ClPYNO2BF4
• Formula: C68 H64 B Cl6 F4 Fe N6 O2
• Calculated formula: C68 H64 B Cl6 F4 Fe N6 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: 12.983 ± 0.005 Å
• b: 13.837 ± 0.005 Å
• c: 19.824 ± 0.006 Å
• α: 109.92 ± 0.02°
• β: 95.24 ± 0.02°
• γ: 100.087 ± 0.016°
• Cell volume: 3252 ± 2 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: 0.0843
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No