Information card for entry 4003918

Structure parameters

• Formula: C58 H57 N5 O2 S
• Calculated formula: C58 H57 N5 O2 S
• 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: 9.9594 ± 0.0003 Å
• b: 15.4166 ± 0.0005 Å
• c: 17.047 ± 0.0005 Å
• α: 108.972 ± 0.001°
• β: 92.537 ± 0.001°
• γ: 101.518 ± 0.001°
• Cell volume: 2408.47 ± 0.13 ų
• Cell temperature: 238 ± 2 K
• Ambient diffraction temperature: 238 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No