Information card for entry 7229447

Structure parameters

• Chemical name: 4,4'-di-tert-butyl-2,2'-bipyridyl
• Formula: C18 H24 N2
• Calculated formula: C18 H24 N2
• SMILES: n1c(cc(cc1)C(C)(C)C)c1nccc(c1)C(C)(C)C
• Title of publication: Structures and phase transitions in the neat 4,4'-di-tert-butyl-2,2'-bipyridyl and in its molecular complexes with either brom- or iodanilic acid
• Authors of publication: Rok, Magdalena; Szklarz, Przemyslaw; Moskwa, Marcin; Kijewska, Monika; Baran, Jan; Bator, Grazyna; Medycki, Wojciech; Zamponi, Michaela
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 10.3157 ± 0.0005 Å
• b: 6.3341 ± 0.0003 Å
• c: 24.5593 ± 0.0014 Å
• α: 90°
• β: 99.775 ± 0.005°
• γ: 90°
• Cell volume: 1581.42 ± 0.14 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 3
• 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: 0.1232
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2126
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No