Information card for entry 7032925

Structure parameters

• Formula: C39 H55 B Fe N2 O P2
• Calculated formula: C39 H55 B Fe N2 O P2
• SMILES: [FeH]123([P](CC[NH]2CC[NH]3CC[P]1(CC)CC)(CC)CC)C#[O].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Exploring the decomposition pathways of iron asymmetric transfer hydrogenation catalysts.
• Authors of publication: Lagaditis, Paraskevi O.; Sues, Peter E.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 27
• Pages of publication: 12119 - 12127
• a: 10.3749 ± 0.0004 Å
• b: 11.565 ± 0.0004 Å
• c: 16.1355 ± 0.0007 Å
• α: 106.437 ± 0.002°
• β: 101.679 ± 0.002°
• γ: 92.517 ± 0.002°
• Cell volume: 1807.88 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No