Information card for entry 7707918

Structure parameters

• Formula: C34 H44 B2 Fe N10 O4
• Calculated formula: C34 H44 B2 Fe N10 O4
• SMILES: [Fe]123([n]4cccn4[BH2]n4ccc[n]14)([n]1cccn1[BH2]n1ccc[n]21)[n]1c(c2ccc(c[n]32)C(=O)OCCCCC)ccc(c1)C(=O)OCCCCC
• 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: 30.2819 ± 0.0003 Å
• b: 14.2215 ± 0.0002 Å
• c: 16.6969 ± 0.0002 Å
• α: 90°
• β: 97.292 ± 0.001°
• γ: 90°
• Cell volume: 7132.43 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No