Information card for entry 7063679

Structure parameters

• Formula: C33 H41 N5 O3 S2
• Calculated formula: C33 H41 N5 O3 S2
• Title of publication: Diagnosing the role of hydrogen bonding in the organization, aggregation, and optical properties of phthalhydrazide-functionalized molecules in solution and solid state
• Authors of publication: Pan, Cheng-Yen; Grinalds, Nathan J.; Ghiviriga, Ion; Abboud, Khalil A.; Xue, Jiangeng; Castellano, Ronald K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 13
• Pages of publication: 5330 - 5345
• a: 33.974 ± 0.008 Å
• b: 5.0398 ± 0.001 Å
• c: 38.358 ± 0.009 Å
• α: 90°
• β: 104.711 ± 0.005°
• γ: 90°
• Cell volume: 6352 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No