Information card for entry 4501701

Structure parameters

• Common name: beta-TPB
• Chemical name: 1,1,4,4-tetraphenyl-1,3-butadiene
• Formula: C28 H22
• Calculated formula: C28 H22
• SMILES: c1c(cccc1)C(=CC=C(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Spectroscopic and Structural Characterization of Two Polymorphs of 1,1,4,4-Tetraphenyl-1,3-butadiene
• Authors of publication: Girlando, Alberto; Ianelli, Sandra; Bilotti, Ivano; Brillante, Aldo; Della Valle, Raffaele G.; Venuti, Elisabetta; Campione, Marcello; Mora, Stefano; Silvestri, Leonardo; Spearman, Peter; Tavazzi, Silvia
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 2752
• a: 9.736 ± 0.005 Å
• b: 8.634 ± 0.002 Å
• c: 24.48 ± 0.013 Å
• α: 90°
• β: 97.11 ± 0.04°
• γ: 90°
• Cell volume: 2042 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1266
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2082
• Weighted residual factors for all reflections included in the refinement: 0.2417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No