Information card for entry 1567665

Structure parameters

• Formula: C34 H44 Br0 N4 O4
• Calculated formula: C34 H44 N4 O4
• SMILES: C1(=O)c2c3c(C(=O)N1CCCC)c(NC1CCCCC1)cc1C(=O)N(C(=O)c(c31)c(c2)NC1CCCCC1)CCCC
• Title of publication: A highly contorted push-pull naphthalenediimide dimer and evidence of intramolecular singlet exciton fission.
• Authors of publication: Bansal, Deepak; Kundu, Arup; Singh, Vijay Pal; Pal, Arun K.; Datta, Ayan; Dasgupta, Jyotishman; Mukhopadhyay, Pritam
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 39
• Pages of publication: 11506 - 11512
• a: 4.7183 ± 0.0013 Å
• b: 12.508 ± 0.003 Å
• c: 13.014 ± 0.004 Å
• α: 78.569 ± 0.008°
• β: 86.876 ± 0.008°
• γ: 82.105 ± 0.008°
• Cell volume: 745.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1903
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2131
• Weighted residual factors for all reflections included in the refinement: 0.2603
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No