Information card for entry 7117106

Structure parameters

• Formula: C32 H10 F10 O4
• Calculated formula: C32 H10 F10 O4
• SMILES: Fc1c(c(c(C2=c3oc(=Cc4oc(C(c5c(c(c(F)c(F)c5F)F)F)=c5oc(=Cc6oc2cc6)cc5)cc4)cc3)c(F)c1F)F)F
• Title of publication: Non-covalent composites of antiaromatic isophlorin-fullerene
• Authors of publication: Baddigam Kiran Reddy; Santosh C. Gadekar; Venkataramanarao G. Anand
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8276
• a: 14.649 ± 0.004 Å
• b: 10.269 ± 0.003 Å
• c: 8.425 ± 0.002 Å
• α: 90°
• β: 99.012 ± 0.006°
• γ: 90°
• Cell volume: 1251.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No