Information card for entry 7107456

Structure parameters

• Formula: C30 H24 B6 Fe3 O6
• Calculated formula: C30 H24 B6 Fe3 O6
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)B1OB2OB(O1)[c]13[cH]4[Fe]%10%11%12%13%14%151([cH]3[cH]%10[cH]4%11)[c]1([cH]%15[cH]%14[cH]%13[cH]%121)B1OB(OB(O1)[c]13[Fe]4%10%11%12%13%14%15([c]%162[cH]4[cH]%10[cH]%11[cH]%12%16)[cH]1[cH]%13[cH]%14[cH]3%15)[c]15[cH]6[cH]7[cH]8[cH]91
• Title of publication: Triply ferrocene-bridged boroxine cyclophane
• Authors of publication: Teng-Hao Chen; Watchareeya Kaveevivitchai; Nghia Bui; Ognjen Miljanic
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2855
• a: 21.8605 ± 0.0009 Å
• b: 19.4421 ± 0.0008 Å
• c: 25.7885 ± 0.001 Å
• α: 90°
• β: 96.62 ± 0.001°
• γ: 90°
• Cell volume: 10887.4 ± 0.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No