Information card for entry 7250650

Structure parameters

• Formula: C18 H16 N4
• Calculated formula: C18 H16 N4
• Title of publication: Reversible phase transformations upon water uptake/removal in crystalline material of a bipodal N-donor ligand and evaluation of the stability of the hydrates formed
• Authors of publication: Chaudhary, Simran; Wiśniewski, Marek; Hoser, Anna; Maria Losus, Renny; Rafiński, Zbigniew; Dobrzańska, Liliana
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 3891 - 3898
• a: 9.0492 ± 0.0003 Å
• b: 9.5052 ± 0.0004 Å
• c: 9.9724 ± 0.0003 Å
• α: 62.525 ± 0.004°
• β: 75.236 ± 0.003°
• γ: 80.607 ± 0.003°
• Cell volume: 734.86 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No