Information card for entry 1559771

Structure parameters

• Formula: C54 H38 F8 N4
• Calculated formula: C54 H38 F8 N4
• SMILES: Fc1cc(c2ccc3[nH]c4ccc(cc4c3c2)c2cc(F)cc(F)c2)cc(F)c1.N12CCN(CC1)CC2.Fc1cc(c2ccc3[nH]c4ccc(cc4c3c2)c2cc(F)cc(F)c2)cc(F)c1
• Title of publication: Tailoring the cavities of hydrogen-bonded amphidynamic crystals using weak contacts: towards faster molecular machines.
• Authors of publication: Navarro-Huerta, Armando; Jellen, Marcus J.; Arcudia, Jessica; Teat, Simon J.; Toscano, Rubén A; Merino, Gabriel; Rodríguez-Molina, Braulio
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2181 - 2188
• a: 14.0444 ± 0.0004 Å
• b: 13.7744 ± 0.0004 Å
• c: 22.8418 ± 0.0007 Å
• α: 90°
• β: 107.59 ± 0.001°
• γ: 90°
• Cell volume: 4212.2 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No