Information card for entry 2023128

Structure parameters

• Common name: pentaaminecopper(II) chloride urea
• Chemical name: Pentaaminecopper(II) dichloride–urea (1/1)
• Formula: C H19 Cl2 Cu N7 O
• Calculated formula: C H19 Cl2 Cu N7 O
• SMILES: [Cu]([NH3])([NH3])([NH3])([NH3])[NH3].[Cl-].[Cl-].O=C(N)N
• Title of publication: Crystal structure and Hirshfeld surface of a pentaaminecopper(II) complex with urea and chloride
• Authors of publication: Breen, Olivia D.; Keene, Tony D.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• a: 12.2214 ± 0.0002 Å
• b: 7.023 ± 0.0001 Å
• c: 13.0537 ± 0.0003 Å
• α: 90°
• β: 94.511 ± 0.002°
• γ: 90°
• Cell volume: 1116.94 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No