Information card for entry 4003919

Structure parameters

• Formula: C43 H47 Cl N4 O
• Calculated formula: C43 H47 Cl N4 O
• Title of publication: Critical Role of Non-classical Intermolecular Hydrogen Bonding in Affecting the π‒π Stacking and Nonlinear Optical Properties of Tricyanofuran-Based Push‒Pull Heptamethines
• Authors of publication: Zhang, Di; Chen, Weilong; Zou, Jie; Luo, Jingdong
• Journal of publication: Chemistry of Materials
• Year of publication: 2021
• Journal volume: 33
• Journal issue: 10
• Pages of publication: 3702 - 3711
• a: 9.0868 ± 0.0002 Å
• b: 20.4276 ± 0.0005 Å
• c: 20.6493 ± 0.0005 Å
• α: 90°
• β: 99.422 ± 0.001°
• γ: 90°
• Cell volume: 3781.25 ± 0.15 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 5
• 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: 0.0871
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2483
• Weighted residual factors for all reflections included in the refinement: 0.2584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No