Information card for entry 1575752

Structure parameters

• Formula: C51 H74 Cl2 N4 O2
• Calculated formula: C51 H74 Cl2 N4 O2
• Title of publication: Computational and structural insights into the zwitterionic and neutral forms of N-substituted hydroxyformamidines in the solid state
• Authors of publication: Juma, David O.; Zamisa, Sizwe J.; Sharma, Anamika; Bongoza, Unathi; Njogu, Eric M.; Albericio, Fernando; Omondi, Bernard
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 39
• Pages of publication: 6508 - 6522
• a: 12.6939 ± 0.0003 Å
• b: 13.0267 ± 0.0003 Å
• c: 18.5039 ± 0.0005 Å
• α: 84.192 ± 0.001°
• β: 76.836 ± 0.001°
• γ: 61.861 ± 0.001°
• Cell volume: 2627.18 ± 0.12 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1136
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.228
• Weighted residual factors for all reflections included in the refinement: 0.2677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0554
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No