Information card for entry 4035305

Structure parameters

• Formula: C44 H44 Cl2 N4 O4
• Calculated formula: C44 H44 Cl2 N4 O4
• SMILES: ClCCl.O=C1N(C(=O)c2ccc3c4c(c5c(n6CCCN7CCCCc5c67)c1c24)c1ccc2c4c(ccc3c14)C(=O)N(C2=O)C(CC)CC)C(CC)CC
• Title of publication: Metal-free Annulation at the Ortho- and Bay-Positions of Perylene Bisimide Leading to Lateral π-Extension with Strong NIR Absorption.
• Authors of publication: Regar, Ramprasad; Mishra, Ruchika; Mondal, Pradip Kumar; Sankar, Jeyaraman
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9547 - 9552
• a: 14.6326 ± 0.001 Å
• b: 15.7476 ± 0.0011 Å
• c: 17.794 ± 0.0014 Å
• α: 103.712 ± 0.004°
• β: 97.16 ± 0.004°
• γ: 109.753 ± 0.003°
• Cell volume: 3653.8 ± 0.5 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145 ± 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: 0.1817
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.2466
• Weighted residual factors for all reflections included in the refinement: 0.2772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No