Information card for entry 1552952

Structure parameters

• Formula: C18 H23 Cl2 N3 O5
• Calculated formula: C18 H23 Cl2 N3 O5
• SMILES: ClCCl.O=C1N(C(=O)N(C(=O)C1=C1C=C(N(C(=C1)C)CCOC(=O)C)C)C)C
• Title of publication: Supramolecularly cross-linked amphiphilic block copolymer assembly by the dipolar interaction of a merocyanine dye
• Authors of publication: Rajak, Aritra; Karan, Chandan Kumar; Theato, Patrick; Das, Anindita
• Journal of publication: Polymer Chemistry
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 695 - 703
• a: 11.6895 ± 0.001 Å
• b: 23.58 ± 0.002 Å
• c: 7.2918 ± 0.0007 Å
• α: 90°
• β: 94.989 ± 0.003°
• γ: 90°
• Cell volume: 2002.3 ± 0.3 ų
• Cell temperature: 119 ± 2 K
• Ambient diffraction temperature: 119 ± 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: 0.0878
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No