Information card for entry 4122368

Structure parameters

• Formula: C40 H36 Br2 Cl4 N4 O6
• Calculated formula: C40 H36 Br2 Cl4 N4 O6
• Title of publication: Cyclic Kinetics during Thermal Equilibration of an Axially Chiral Bis-Spiropyran.
• Authors of publication: Kundu, Pintu K.; Lerner, Avishai; Kučanda, Kristina; Leitus, Gregory; Klajn, Rafal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 32
• Pages of publication: 11276 - 11279
• a: 12.973 ± 0.003 Å
• b: 26.717 ± 0.005 Å
• c: 11.882 ± 0.002 Å
• α: 90°
• β: 105.3 ± 0.03°
• γ: 90°
• Cell volume: 3972.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No