Information card for entry 7006114

Structure parameters

• Formula: C30 H32 B4 Fe2 O8
• Calculated formula: C30 H32 B4 Fe2 O8
• SMILES: [Fe]123456789[c]%10(B%11OCC%12(COB([c]%13%14[cH]%15[cH]%16[Fe]%17%18%19%20%21%13%15([cH]%16[cH]%14%17)[c]%13(B%14OCC%15(COB([c]%165[cH]6[cH]7[cH]8[cH]9%16)OC%15)CO%14)[cH]%18[cH]%19[cH]%20[cH]%21%13)OC%12)CO%11)[cH]1[cH]2[cH]3[cH]4%10
• Title of publication: Synthesis of polymeric and macrocyclic Lewis acids: influence of backbone on degree of aggregation.
• Authors of publication: Day, Joanna K.; Bresner, Chrisopher; Fallis, Ian A.; Ooi, Li-Ling; Watkin, David J.; Coles, Simon J.; Male, Louise; Hursthouse, Michael B.; Aldridge, Simon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 32
• Pages of publication: 3486 - 3488
• a: 11.9633 ± 0.0006 Å
• b: 9.9176 ± 0.0005 Å
• c: 13.4452 ± 0.0006 Å
• α: 90°
• β: 114.899 ± 0.003°
• γ: 90°
• Cell volume: 1446.96 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No