Information card for entry 2015721

Structure parameters

• Chemical name: Bis(μ-3-nitro-1,2-benzenedicarboxylato) -κ^8^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^3^;O^3^,<i>O</i>^2^:\ <i>O</i>^2^,<i>O</i>^1^ -bis[triaqua(3-nitro-2-carboxybenzoato-κ^2^<i>O</i>,<i>O</i>')lanthanum(III)] dihydrate
• Formula: C32 H30 La2 N4 O32
• Calculated formula: C32 H30 La2 N4 O32
• SMILES: C1(O)=[O][La]234(OC(=O)c5c1cccc5N(=O)=O)([OH2])([OH2])([OH2])[O]=C1c5cccc(c5C(=O)O[La]56([O]=C(c7cccc(c7C(=O)O4)N(=O)=O)[O]25)([O]31)([O]=C(O)c1cccc(N(=O)=O)c1C(=O)O6)([OH2])([OH2])[OH2])N(=O)=O.O.O
• Title of publication: Bis(μ-3-nitrobenzene-1,2-dicarboxylato)-κ^8^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^3^;O^3^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^1^-bis[triaqua(2-carboxy-3-nitrobenzoato-κ^2^<i>O</i>,<i>O</i>')lanthanum(III)] dihydrate
• Authors of publication: Xiong, Li-Qin; Qi, Chuan-Min
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m10 - m12
• a: 8.17 ± 0.0012 Å
• b: 8.9036 ± 0.0013 Å
• c: 15.279 ± 0.002 Å
• α: 100.828 ± 0.002°
• β: 90.935 ± 0.002°
• γ: 104.581 ± 0.002°
• Cell volume: 1054.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.059
• 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