Information card for entry 7006615

Structure parameters

• Common name: sa0405
• Formula: C16 H16 B Cl Fe O3
• Calculated formula: C16 H16 B Cl Fe O3
• SMILES: C([Fe]1234(C#[O])([cH]5[cH]1[cH]2[cH]3[cH]45)B(Cl)Oc1c(cc(cc1C)C)C)#[O]
• 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: 7.8325 ± 0.0003 Å
• b: 8.0671 ± 0.0003 Å
• c: 13.6886 ± 0.0006 Å
• α: 81.631 ± 0.002°
• β: 81.424 ± 0.002°
• γ: 75.958 ± 0.002°
• Cell volume: 824.28 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0913
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No