Information card for entry 2007105

Structure parameters

• Chemical name: Diacetonitrilediaquotrichloroerbium(III) Acetonitrile Solvate.
• Formula: C6 H13 Cl3 Er N3 O2
• Calculated formula: C6 H13 Cl3 Er N3 O2
• SMILES: [Er](Cl)(Cl)(Cl)([OH2])([OH2])([N]#CC)[N]#CC.N#CC
• Title of publication: Bis(acetonitrile-<i>N</i>)diaquatrichloroerbium(III) Acetonitrile Solvate
• Authors of publication: Errington, William; Spry, Marcus P.; Willey, Gerald R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 290 - 291
• a: 9.6642 ± 0.0006 Å
• b: 9.5221 ± 0.0006 Å
• c: 16.1965 ± 0.0004 Å
• α: 90°
• β: 107.036 ± 0.002°
• γ: 90°
• Cell volume: 1425.06 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.034
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for all reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for all reflections: 0.985
• Goodness-of-fit parameter for significantly intense reflections: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes