Information card for entry 1559780

Structure parameters

• Formula: C30 H29 N3
• Calculated formula: C30 H29 N3
• SMILES: c1cc(cc2c1[nH]c1ccc(cc21)c1ccccc1)c1ccccc1.N12CCN(CC1)CC2
• 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: 9.148 ± 0.0004 Å
• b: 22.6374 ± 0.001 Å
• c: 11.7158 ± 0.0005 Å
• α: 90°
• β: 105.813 ± 0.002°
• γ: 90°
• Cell volume: 2334.37 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No