Information card for entry 4122369

Structure parameters

• Formula: C39 H34 Br2 Cl2 N4 O6
• Calculated formula: C39 H34 Br2 Cl2 N4 O6
• SMILES: Brc1ccc(c2ccc(Br)c3c2N(C)[C@]2(Oc4c(C=C2)cc(N(=O)=O)cc4)C3(C)C)c2N(C)[C@]3(Oc4c(C=C3)cc(N(=O)=O)cc4)C(c12)(C)C.ClCCl.Brc1ccc(c2ccc(Br)c3c2N(C)[C@@]2(Oc4c(C=C2)cc(N(=O)=O)cc4)C3(C)C)c2N(C)[C@@]3(Oc4c(C=C3)cc(N(=O)=O)cc4)C(c12)(C)C.ClCCl
• 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: 14.512 ± 0.0005 Å
• b: 22.916 ± 0.001 Å
• c: 12.015 ± 0.0004 Å
• α: 90°
• β: 113.674 ± 0.009°
• γ: 90°
• Cell volume: 3659.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No