Information card for entry 2211613

Structure parameters

• Chemical name: Barium di-μ-hydroxo-bis[(nitrilotriacetato)chromium(III)] trihydrate
• Formula: C12 H26 Ba Cr2 N2 O20
• Calculated formula: C12 H26 Ba Cr2 N2 O20
• SMILES: [Cr]1234([N](CC(=O)O1)(CC(=O)O2)CC(=O)O3)[OH][Cr]123([N](CC(=O)O1)(CC(=O)O2)CC(=O)O3)[OH]4.[Ba+2].O.O.O.O.O.O
• Title of publication: Barium di-μ-hydroxo-bis[(nitrilotriacetato)chromium(III)] hexahydrate
• Authors of publication: Visser, Hendrik G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3272 - m3274
• a: 11.0363 ± 0.0013 Å
• b: 11.0609 ± 0.0014 Å
• c: 11.6223 ± 0.0014 Å
• α: 66.513 ± 0.005°
• β: 65.039 ± 0.006°
• γ: 75.568 ± 0.006°
• Cell volume: 1174.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 significantly intense reflections: 0.0238
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes