Information card for entry 7204239

Structure parameters

• Formula: C57 H60 B3 Fe3 N3 O3
• Calculated formula: C57 H60 B3 Fe3 N3 O3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C[N]1(C)Cc2ccccc2[B]21O[B]1([N](C[c]34[cH]9[Fe]%10%11%12%13%14%153([cH]9[cH]%10[cH]4%11)[cH]3[cH]%15[cH]%14[cH]%13[cH]%123)(C)Cc3ccccc13)O[B]1([N](C[c]34[cH]9[Fe]%10%11%12%13%14%153([cH]9[cH]%10[cH]4%11)[cH]3[cH]%15[cH]%14[cH]%13[cH]%123)(C)Cc3ccccc13)O2)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Design, synthesis and structure of new potential electrochemically active boronic acid-based glucose sensors
• Authors of publication: Jens Chr. Norrild; Inger Søtofte
• Journal of publication: J. Chem. Soc., Perkin Trans. 2
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 303 - 311
• a: 10.6303 ± 0.0011 Å
• b: 15.1238 ± 0.0015 Å
• c: 15.7 ± 0.002 Å
• α: 81.784 ± 0.002°
• β: 72.121 ± 0.002°
• γ: 81.651 ± 0.002°
• Cell volume: 2363.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0882
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections: 0.1116
• Weighted residual factors for significantly intense reflections: 0.0983
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No