Information card for entry 7250652

Structure parameters

• Formula: C18 H17 N4 O0.5
• Calculated formula: C18 H17 N4 O0.5
• 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: 20.541 ± 0.0004 Å
• b: 5.4683 ± 0.0001 Å
• c: 26.6872 ± 0.0005 Å
• α: 90°
• β: 102.478 ± 0.002°
• γ: 90°
• Cell volume: 2926.82 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No