Information card for entry 7034158

Structure parameters

• Formula: C52 H57 B Cl8 Fe N O P
• Calculated formula: C52 H57 B Cl8 Fe N O P
• SMILES: [Fe]1234([P](C5CCCCC5)(C5CCCCC5)C5CCCCC5)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[N]C(C)C)C#[O].Clc1cc(cc(c1)Cl)[B-](c1cc(Cl)cc(c1)Cl)(c1cc(Cl)cc(c1)Cl)c1cc(Cl)cc(c1)Cl
• Title of publication: Iminoborylene complexes: evaluation of synthetic routes towards BN-allenylidenes and unexpected reactivity towards carbodiimides.
• Authors of publication: Niemeyer, J.; Kelly, M. J.; Riddlestone, I. M.; Vidovic, D.; Aldridge, S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 25
• Pages of publication: 11294 - 11305
• a: 13.0423 ± 0.0001 Å
• b: 24.8523 ± 0.0002 Å
• c: 17.0945 ± 0.0001 Å
• α: 90°
• β: 108.205 ± 0.0004°
• γ: 90°
• Cell volume: 5263.5 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9363
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No