Information card for entry 4067454

Structure parameters

• Formula: C45 H54 B8 Fe N2 O P3
• Calculated formula: C45 H54 B8 Fe N2 O P3
• SMILES: [P]([Fe]1234([BH]567[CH]89[BH]%10%115[BH]5%128[BH]169[BH]13%12[BH]3%115[BH]27%10[BH]413)(C#N)C#[O])(CC)(CC)CC.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 14.296 ± 0.005 Å
• b: 10.49 ± 0.003 Å
• c: 30.43 ± 0.011 Å
• α: 90°
• β: 91.011 ± 0.013°
• γ: 90°
• Cell volume: 4563 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No