Information card for entry 4067455

Structure parameters

• Formula: C47 H56 B8 Cl2 Fe Ir N O2 P3
• Calculated formula: C47 H56 B8 Cl2 Fe Ir N O2 P3
• SMILES: [Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([N]#C[Fe]1234([P](CC)(CC)CC)([BH]567[CH]89[BH]%10%115[BH]5%128[BH]169[BH]13%12[BH]3%115[BH]27%10[BH]413)C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClCCl
• Title of publication: Paramagnetic 10-Vertex Ferramonocarboranes
• Authors of publication: Adams, Christopher J.; Franken, Andreas; Hodson, Bruce E.; McGrath, Thomas D.; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 10
• Pages of publication: 2377
• a: 11.1023 ± 0.001 Å
• b: 14.6186 ± 0.0014 Å
• c: 18.007 ± 0.002 Å
• α: 110.586 ± 0.002°
• β: 98.582 ± 0.002°
• γ: 104.909 ± 0.002°
• Cell volume: 2549.3 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No