Information card for entry 4032671

Structure parameters

• Formula: C31 H30 Br2 N4 O3
• Calculated formula: C31 H30 Br2 N4 O3
• SMILES: c1cccc2c1C(C)(C)C1(C=Cc3c(ccc(c3)N(=O)=O)O1)N2CC[n+]1ccc(cc1)c1cc[n+](C)cc1.[Br-].[Br-]
• Title of publication: Shuttling Motion in a Host-Guest Complex Triggered by Spiropyran to Merocyanine Reversible Chemical Transformation.
• Authors of publication: Hernández-Melo, Denhy; Cervantes, Ruy; Tiburcio, Jorge
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 10.6363 ± 0.0003 Å
• b: 10.9748 ± 0.0002 Å
• c: 17.3845 ± 0.0004 Å
• α: 98.518 ± 0.001°
• β: 99.199 ± 0.001°
• γ: 114.478 ± 0.001°
• Cell volume: 1770.51 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2218
• Weighted residual factors for all reflections included in the refinement: 0.2387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No