Information card for entry 4320227

Structure parameters

• Formula: C62 H60 B2 Fe2 Li2 N12
• Calculated formula: C62 H60 B2 Fe2 Li2 N12
• SMILES: [Li]123[n]45cccn4[BH](n4ccc[n]41)([c]14[Fe]6789%10%11%12([cH]([cH]48)[cH]%10[cH]1%11)[cH]1[cH]9[cH]%12[cH]6[cH]71)n1ccc[n]1[Li]15[n]43cccn4[BH](n3ccc[n]32)([c]23[Fe]456789%10([cH]([cH]28)[cH]%10[cH]34)[cH]2[cH]9[cH]5[cH]6[cH]72)n2ccc[n]12.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 9.8951 ± 0.0005 Å
• b: 11.5287 ± 0.0006 Å
• c: 13.6197 ± 0.0007 Å
• α: 111.168 ± 0.005°
• β: 99.008 ± 0.005°
• γ: 100.404 ± 0.005°
• Cell volume: 1382.76 ± 0.14 ų
• Cell temperature: 193 ± 1 K
• Ambient diffraction temperature: 193 ± 1 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: 0.0399
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No