Information card for entry 4348476

Structure parameters

• Formula: C23 H30 B2 Fe N12 O
• Calculated formula: C23 H30 B2 Fe N12 O
• SMILES: [Fe]123([n]4cccn4[BH2]n4ccc[n]34)([n]3c(c4cc(cc[n]14)N)cc(cc3)N)[n]1n(ccc1)[BH2]n1ccc[n]21.CO
• Title of publication: Ambient-Temperature Spin-State Switching Achieved by Protonation of the Amino Group in [Fe(H2Bpz2)2(bipy-NH2)].
• Authors of publication: Luo, Yang-Hui; Nihei, Masayuki; Wen, Gao-Ju; Sun, Bai-Wang; Oshio, Hiroki
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 16
• Pages of publication: 8147 - 8152
• a: 10.4015 ± 0.0017 Å
• b: 11.5188 ± 0.0019 Å
• c: 12.28 ± 0.002 Å
• α: 89.149 ± 0.002°
• β: 80.014 ± 0.002°
• γ: 67.328 ± 0.002°
• Cell volume: 1334.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No