Information card for entry 2201137

Structure parameters

• Chemical name: Aqua(hexacyano ferrato-N)bis(μ-glycine)glycinelantanum(III) monohydrate
• Formula: C12 H19 Fe La N9 O8
• Calculated formula: C12 H19 Fe La N9 O8
• SMILES: [La]12345([N]#C[Fe](C#[N][La]6789([N]#C[Fe](C#[N]5)(C#N)(C#N)(C#N)C#N)([O](C(=[O]6)C[NH3+])[La]5([O]=C(O7)C[NH3+])([N]#C[Fe](C#N)(C#N)(C#N)(C#N)C#N)([O]8C(=[O]5)C[NH3+])([O]=C(O9)C[NH3+])(OC(=O)C[NH3+])[OH2])(OC(=O)C[NH3+])[OH2])(C#N)(C#N)(C#N)C#N)([O](C(=[O]1)C[NH3+])[La]1([O]=C(O2)C[NH3+])([N]#C[Fe](C#N)(C#N)(C#N)(C#N)C#N)([O]3C(=[O]1)C[NH3+])([O]=C(O4)C[NH3+])(OC(=O)C[NH3+])[OH2])(OC(=O)C[NH3+])[OH2].O.O.O.O
• Title of publication: Aqua(hexacyanoferrato-<i>N</i>)bis(μ-glycine)glycinelanthanum(III) monohydrate
• Authors of publication: Dago Morales, Angel; Novoa de Armas, Héctor
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: m157 - m158
• a: 10.029 ± 0.002 Å
• b: 10.198 ± 0.002 Å
• c: 12.233 ± 0.002 Å
• α: 74.96 ± 0.02°
• β: 88.12 ± 0.02°
• γ: 61.38 ± 0.02°
• Cell volume: 1054.5 ± 0.4 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: 0.0613
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections: 0.1547
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes