Information card for entry 1571378

Structure parameters

• Formula: C7 H7 F3 N4 O2
• Calculated formula: C7 H7 F3 N4 O2
• SMILES: C(=[NH2+])(c1ncccn1)N.C(=O)(C(F)(F)F)[O-]
• Title of publication: Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides
• Authors of publication: Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana
• Journal of publication: Crystals
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 319
• a: 5.0459 ± 0.0009 Å
• b: 9.373 ± 0.002 Å
• c: 9.5454 ± 0.0018 Å
• α: 90°
• β: 96.187 ± 0.018°
• γ: 90°
• Cell volume: 448.82 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.2204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No