Information card for entry 7006614

Structure parameters

• Common name: sa0406
• Formula: C21 H26 B Cl Fe O3
• Calculated formula: C21 H26 B Cl Fe O3
• SMILES: C(#[O])[Fe]1234(C#[O])([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)B(Oc1c(cc(cc1C)C)C)Cl
• Title of publication: Synthetic and reaction chemistry of heteroatom stabilized boryl and cationic borylene complexes.
• Authors of publication: Kays Née Coombs, Deborah L; Rossin, Andrea; Day, Joanne K.; Ooi, Li-Ling; Aldridge, Simon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 2
• Pages of publication: 399 - 410
• a: 8.33 ± 0.0003 Å
• b: 8.747 ± 0.0003 Å
• c: 14.54 ± 0.0005 Å
• α: 75.677 ± 0.002°
• β: 89.573 ± 0.001°
• γ: 88.481 ± 0.001°
• Cell volume: 1026.13 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No