Information card for entry 2205039

Structure parameters

• Common name: tert-butylmerocyanine
• Chemical name: 4-[(1-Methyl-1,4-dihydropyridinylidene)ethylidene]-2,6-di-tert-butyl-2,5- cyclohexadien-1-one
• Formula: C22 H29 N O
• Calculated formula: C22 H29 N O
• Title of publication: Brooker's di-<i>tert</i>-butylmerocyanine
• Authors of publication: Masciocchi, Norberto; Scuderi, Patrizia; Maspero, Angelo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o227 - o229
• a: 10.216 ± 0.002 Å
• b: 15.445 ± 0.004 Å
• c: 13.01 ± 0.006 Å
• α: 90°
• β: 106.37 ± 0.02°
• γ: 90°
• Cell volume: 1969.6 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1479
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes