Information card for entry 7241108

Structure parameters

• Formula: C24 H28 Cl4 N4 O4
• Calculated formula: C24 H28 Cl4 N4 O4
• SMILES: C(C)(C)C(=O)NNC(=O)c1c(cccc1)c1c(cccc1)C(=O)NNC(=O)C(C)C.ClC(Cl)C(Cl)Cl
• Title of publication: Counterintuitive torsional barriers controlled by hydrogen bonding.
• Authors of publication: Barbero, Héctor; Meunier, Antoine; Kotturi, Kondalarao; Smith, Ashton; Kyritsakas, Nathalie; Killmeyer, Adam; Rabbani, Ramin; Nazimuddin, Md; Masson, Eric
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 36
• Pages of publication: 20602 - 20611
• a: 9.8228 ± 0.0004 Å
• b: 15.994 ± 0.0008 Å
• c: 18.5143 ± 0.0011 Å
• α: 90°
• β: 104.008 ± 0.002°
• γ: 90°
• Cell volume: 2822.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0624
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No