Information card for entry 7213065

Structure parameters

• Chemical name: 2,4-Cyclohexadiene-1-one-2,4-dinitro-6-[2-(1,3,3-trimethyl-2- indolinidene)ethylidene]
• Formula: C19 H17 N3 O5
• Calculated formula: C19 H17 N3 O5
• Title of publication: Proton exchange and isomerisation reactions of photochromic and reverse photochromic spiro-pyrans and their merocyanine forms
• Authors of publication: Hobley, Jonathan; Malatesta, Vincenzo; Millini, Roberto; Montanari, Luciano; O Neil Parker, Jr, Wallace
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 1999
• Journal volume: 1
• Journal issue: 14
• Pages of publication: 3259
• a: 12.812 ± 0.002 Å
• b: 9.449 ± 0.001 Å
• c: 8.199 ± 0.001 Å
• α: 111.55 ± 0.01°
• β: 74.84 ± 0.01°
• γ: 111.21 ± 0.01°
• Cell volume: 851.1 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections: 0.1088
• Goodness-of-fit parameter for all reflections: 1.887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No