Information card for entry 2005133

Structure parameters

• Chemical name: Aquotriglycinecerium(III) hexacyanoferrate(III) monohydrate.
• Formula: C24 H38 Ce2 Fe2 N18 O16
• Calculated formula: C24 H38 Ce2 Fe2 N18 O16
• SMILES: [Ce]1234(OC(=O)C[NH3+])([OH2])[O](C(=[O]1)C[NH3+])[Ce]1([OH2])([O]=C(O2)C[NH3+])(OC(=[O]3)C[NH3+])([O]=C([O]14)C[NH3+])OC(=O)C[NH3+].[Fe](C#N)(C#N)(C#N)(C#N)(C#N)C#N.[Fe](C#N)(C#N)(C#N)(C#N)(C#N)C#N.O.O
• Title of publication: Aqua(hexacyanoferrato-<i>N</i>)bis(μ-glycine)glycinecerium(III) Monohydrate
• Authors of publication: García-Granda, S.; Morales, A. D.; Ruíz, E. R.; Fernández Bertrán, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1679 - 1681
• a: 10.004 ± 0.003 Å
• b: 10.168 ± 0.002 Å
• c: 12.166 ± 0.004 Å
• α: 75.02 ± 0.03°
• β: 88.21 ± 0.03°
• γ: 61.36 ± 0.03°
• Cell volume: 1042.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for all reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0471
• Goodness-of-fit parameter for all reflections: 1.083
• Goodness-of-fit parameter for significantly intense reflections: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No