Information card for entry 1544825

Structure parameters

• Formula: C104 H86 N2 O4
• Calculated formula: C104 H86 N2 O4
• SMILES: O=C1N(c2c(C(C)C)cccc2C(C)C)C(=O)c2c3c1cc1c4c3c3c5c6c4c(cc4c6c(C(=O)N(c6c(C(C)C)cccc6C(C)C)C4=O)cc5c4c(c3c2)c2c(c3c4cccc3)cccc2)c2c1c1ccccc1c1c2cccc1.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)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: 11.4627 ± 0.0005 Å
• b: 11.8704 ± 0.0005 Å
• c: 15.645 ± 0.0006 Å
• α: 76.067 ± 0.002°
• β: 89.834 ± 0.002°
• γ: 72.77 ± 0.001°
• Cell volume: 1968.03 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1469
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No