Information card for entry 7041267

Structure parameters

• Chemical name: FeTMPDMAPNO2BF4
• Formula: C84 H88 B F4 Fe N8 O2
• Calculated formula: C84 H88 B F4 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: 14.352 ± 0.002 Å
• b: 15.273 ± 0.002 Å
• c: 18.23 ± 0.003 Å
• α: 70.093 ± 0.008°
• β: 76.76 ± 0.009°
• γ: 77.769 ± 0.009°
• Cell volume: 3618 ± 0.9 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: 0.1382
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.2062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No