Information card for entry 7008165

Structure parameters

• Formula: C6 H14 B8 Fe P2
• Calculated formula: C6 H14 B8 Fe P2
• SMILES: [Fe]12345678(P9%10%11P%12%131[BH]1%147[CH]7%152[BH]289[BH]89%15[BH]%15%147[BH]7%131[BH]1%10%12[BH]%1128[BH]9%1571)[cH]1[cH]3[cH]4[cH]5[cH]61
• Title of publication: Diphosphacarborane analogues of ferrocene: the synthesis of two isomeric twelve-vertex closo-[(eta5-C5H5)FeP2CB8H9] complexes.
• Authors of publication: Bakardjiev, Mario; Holub, Josef; Carr, Michael J.; Kennedy, John D.; Stibr, Bohumil
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 5
• Pages of publication: 909 - 913
• a: 26.8072 ± 0.0015 Å
• b: 6.9641 ± 0.0006 Å
• c: 16.3096 ± 0.0011 Å
• α: 90°
• β: 124.336 ± 0.004°
• γ: 90°
• Cell volume: 2514.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0864
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No