Information card for entry 4320228

Structure parameters

• Formula: C94 H124 B2 Cu Fe2 N12
• Calculated formula: C94 H108 B2 Cu Fe2 N12
• SMILES: [B]12(n3cc(c[n]3[Cu]34([n]5cc(cn15)CC1CCCCC1)([n]1cc(cn1[B](n1cc(c[n]31)CC1CCCCC1)(n1cc(c[n]41)CC1CCCCC1)[c]13[Fe]456789%10([cH]1[cH]4[cH]5[cH]36)[cH]1[cH]%10[cH]9[cH]8[cH]71)CC1CCCCC1)[n]1cc(cn21)CC1CCCCC1)CC1CCCCC1)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61.Cc1ccccc1.Cc1ccccc1
• Title of publication: Electronic Communication in Oligometallic Complexes with Ferrocene-Based Tris(1-pyrazolyl)borate Ligands
• Authors of publication: ShengLi Guo; Frank Peters; Fabrizia Fabrizi de Biani; Jan W. Bats; Eberhardt Herdtweck; Piero Zanello; Matthias Wagner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4928 - 4936
• a: 10.541 ± 0.004 Å
• b: 13.099 ± 0.005 Å
• c: 16.609 ± 0.007 Å
• α: 96.53 ± 0.009°
• β: 101.598 ± 0.011°
• γ: 102.849 ± 0.009°
• Cell volume: 2159.9 ± 1.5 ų
• Cell temperature: 136 ± 2 K
• Ambient diffraction temperature: 136 ± 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: 0.2695
• Residual factor for significantly intense reflections: 0.1482
• Weighted residual factors for significantly intense reflections: 0.2424
• Weighted residual factors for all reflections included in the refinement: 0.288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.507
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No