Information card for entry 4500721

Structure parameters

• Chemical name: (Z,Z)-muconic isoprorylammonium
• Formula: C12 H24 N2 O4
• Calculated formula: C12 H24 N2 O4
• SMILES: [NH3+]C(C)C.O=C(/C=C\C=C/C(=O)[O-])[O-].C(C)(C)[NH3+]
• Title of publication: Single-Crystal-to-Single-Crystal Transformation of Di(isopropylammonium) (Z,Z)-Muconate into the (E,E)-Muconate during One-Way Photoisomerization in the Solid State
• Authors of publication: Nishizawa, Natsuko; Nakamura, Junya; Matsumoto, Akikazu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 3442
• a: 6.5119 ± 0.0014 Å
• b: 5.8624 ± 0.0008 Å
• c: 20.426 ± 0.005 Å
• α: 90°
• β: 93.904 ± 0.008°
• γ: 90°
• Cell volume: 778 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No