Information card for entry 7707919

Structure parameters

• Formula: C32 H40 B2 Fe N10 O4
• Calculated formula: C32 H40 B2 Fe N10 O4
• SMILES: [Fe]123([n]4n([BH2]n5[n]1ccc5)ccc4)([n]1n([BH2]n4[n]2ccc4)ccc1)[n]1cc(C(=O)OCCCC)ccc1c1ccc(C(=O)OCCCC)c[n]31
• Title of publication: Auxiliary alkyl chain modulated spin crossover behaviour of [Fe(H₂Bpz₂)₂(C_<i>n</i>-bipy)] complexes.
• Authors of publication: Guo, Yunnan; Rotaru, Aurelian; Müller-Bunz, Helge; Morgan, Grace G.; Zhang, Shishen; Xue, Shufang; Garcia, Yann
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 37
• Pages of publication: 12835 - 12842
• a: 29.8345 ± 0.0004 Å
• b: 14.6697 ± 0.0002 Å
• c: 17.0434 ± 0.0002 Å
• α: 90°
• β: 100.761 ± 0.001°
• γ: 90°
• Cell volume: 7328.09 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No