Information card for entry 1544824

Structure parameters

• Formula: C66 H52 Cl12 N2 O4
• Calculated formula: C66 H52 Cl12 N2 O4
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1N(c2c(cccc2C(C)C)C(C)C)C(=O)c2c3c1ccc1c3c3c(c2)c2c4ccccc4c4ccccc4c2c2c3c3c1ccc1c3c(c2)C(=O)N(C1=O)c1c(cccc1C(C)C)C(C)C
• Title of publication: Enhanced intersystem crossing in core-twisted aromatics
• Authors of publication: Nagarajan, Kalaivanan; Mallia, Ajith R.; Muraleedharan, Keerthi; Hariharan, Mahesh
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1776
• a: 13.9364 ± 0.0002 Å
• b: 13.9364 ± 0.0002 Å
• c: 34.5285 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6706.24 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.2046
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No