Information card for entry 7715515

Structure parameters

• Formula: C170 H250 B2 Co2 Fe2 N28 O16 S2
• Calculated formula: C170 H250 B2 Co2 Fe2 N28 O16 S2
• SMILES: [Fe]123(C#[N][Co]45([N]#C[Fe]67(C#[N][Co]89([N]#C1)([n]1ccc(cc1c1[n]8ccc(c1)C(C)(C)C)C(C)(C)C)[n]1ccc(cc1c1[n]9ccc(c1)C(C)(C)C)C(C)(C)C)(C#N)[n]1n(c(cc1C)C)[BH](n1[n]6c(cc1C)C)n1[n]7c(cc1C)C)([n]1c(cc(cc1)C(C)(C)C)c1[n]4ccc(c1)C(C)(C)C)[n]1ccc(cc1c1[n]5ccc(c1)C(C)(C)C)C(C)(C)C)(C#N)[n]1n(c(cc1C)C)[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C.S(=O)(=O)([O-])CC(=O)N[C@H](C(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC.S(=O)(=O)([O-])CC(=O)N[C@H](C(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC
• Title of publication: Reversible structural change of [Co₂Fe₂] complexes between diamagnetic hydrogen-bonded 1D chains and paramagnetic complexes within a layered structure of amphiphilic anions.
• Authors of publication: Mihara, Nozomi; Iitsuka, Soyoka; Shiga, Takuya; Nihei, Masayuki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 7190 - 7196
• a: 13.052 ± 0.012 Å
• b: 16.203 ± 0.015 Å
• c: 23.83 ± 0.02 Å
• α: 77.546 ± 0.009°
• β: 78.183 ± 0.008°
• γ: 72.12 ± 0.008°
• Cell volume: 4631 ± 7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.15 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.3697
• Residual factor for significantly intense reflections: 0.1631
• Weighted residual factors for significantly intense reflections: 0.3473
• Weighted residual factors for all reflections included in the refinement: 0.5171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No