Information card for entry 4510021

Structure parameters

• Formula: C27 H18 Cl3 N O3
• Calculated formula: C27 H18 Cl3 N O3
• SMILES: C1(=O)c2ccc(c3cccc(C(=O)N1C)c23)C#Cc1cc2ccc(cc2cc1)OC.C(Cl)(Cl)Cl
• Title of publication: Time-Dependent Solid State Polymorphism of a Series of Donor-Acceptor Dyads.
• Authors of publication: Peebles, Cameron; Alvey, Paul M; Lynch, Vincent; Iverson, Brent L
• Journal of publication: Crystal growth & design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 290 - 299
• a: 9.294 ± 0.002 Å
• b: 10.2523 ± 0.0017 Å
• c: 12.7 ± 0.003 Å
• α: 99.545 ± 0.012°
• β: 105.418 ± 0.016°
• γ: 93.466 ± 0.013°
• Cell volume: 1143.4 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1497
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No