Information card for entry 7102747

Structure parameters

• Formula: C50 H42 B2 Fe2 N12
• Calculated formula: C50 H42 B2 Fe2 N12
• SMILES: c1cccc2c3cc4c5[n](cccc5)[Fe]56([n]4n3[Fe]3([n]12)([n]1ccc(cc1)c1ccccc1)([n]1c(cc(c2cccc[n]52)n61)c1[n]3cccc1)[N]#C[BH3])([N]#C[BH3])[n]1ccc(cc1)c1ccccc1
• Title of publication: Direct two-step spin-crossover through [HS-HS]...[LS-LS] at the plateau in dinuclear diiron(II) complex [{Fe(NCBH3)(4phpy)}2(mu-bpypz)2].
• Authors of publication: Nakano, Keisaku; Kawata, Satoshi; Yoneda, Ko; Fuyuhiro, Akira; Yagi, Takashi; Nasu, Saburo; Morimoto, Syotaro; Kaizaki, Sumio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 24
• Pages of publication: 2892 - 2893
• a: 9.0589 ± 0.0003 Å
• b: 10.6824 ± 0.0011 Å
• c: 12.6458 ± 0.0008 Å
• α: 93.521 ± 0.008°
• β: 109.122 ± 0.012°
• γ: 104.56 ± 0.008°
• Cell volume: 1105.17 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No