Information card for entry 4510020

Structure parameters

• Formula: C40 H45 N O3
• Calculated formula: C40 H45 N O3
• SMILES: N1(C(=O)c2ccc(C#Cc3ccc(OCCCCCCCC)c4c3cccc4)c3c2c(ccc3)C1=O)CCCCCCCC
• 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: 4.672 ± 0.001 Å
• b: 43.934 ± 0.008 Å
• c: 15.519 ± 0.003 Å
• α: 90°
• β: 96.876 ± 0.009°
• γ: 90°
• Cell volume: 3162.5 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.3422
• Residual factor for significantly intense reflections: 0.1905
• Weighted residual factors for significantly intense reflections: 0.2675
• Weighted residual factors for all reflections included in the refinement: 0.3377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No