Information card for entry 4320158

Structure parameters

• Common name: bis[cinchoninium tetrachlorocuprate(II)]trihydrate
• Chemical name: bis[cinchoninium tetrachlorocuprate(II)]trihydrate
• Formula: C19 H27 Cl4 Cu N2 O2.5
• Calculated formula: C19 H27 Cl4 Cu N2 O2.5
• SMILES: [Cu](Cl)(Cl)([Cl-])[Cl-].[NH+]12C[C@@H]([C@@H](CC1)C[C@@H]2[C@@H](O)c1cc[nH+]c2c1cccc2)C=C.O.O
• Title of publication: Flexibility of CuCl4-tetrahedra in Bis[Cinchoninium Tetrachlorocuprate(II)]trihydrate Single Crystals. X-ray Diffraction and EPR Studies
• Authors of publication: A. Wesełucha-Birczyńska; B. J. Oleksyn; S. K. Hoffmann; J. Śliwiński; B. Borzęcka-Prokop; J. Goslar; W. Hilczer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4526 - 4533
• a: 15.3011 ± 0.0014 Å
• b: 36.415 ± 0.003 Å
• c: 7.8341 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4365.1 ± 0.6 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No