Information card for entry 2236684

Structure parameters

• Chemical name: Bis(μ-3-nitrobenzene-1,2-dicarboxylato)- κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^; κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^,<i>O</i>^2^-bis[triaqua(6-carboxy-2- nitrobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^6^)neodymium(III)] dihydrate
• Formula: C32 H30 N4 Nd2 O32
• Calculated formula: C32 H30 N4 Nd2 O32
• SMILES: C1(c2c(C(=O)O[Nd]345(O1)([O]=C1[O]3[Nd]36(OC(=O)c7c1cccc7N(=O)=O)([O]=C(c1c(C(=O)O3)c(ccc1)N(=O)=O)O)([O]=C([O]46)c1c(C(=O)O5)c(N(=O)=O)ccc1)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])c(ccc2)N(=O)=O)=O.O.O
• Title of publication: Bis(μ-3-nitrobenzene-1,2-dicarboxylato)-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^;κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^,<i>O</i>^2^-bis[triaqua(6-carboxy-2-nitrobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^6^)neodymium(III)] dihydrate
• Authors of publication: Chang, Yin-cheng; Pei, Zhi-chao; Shuai, Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: m1379
• a: 8.146 ± 0.0007 Å
• b: 8.809 ± 0.0009 Å
• c: 15.167 ± 0.0013 Å
• α: 100.434 ± 0.001°
• β: 91.106 ± 0.001°
• γ: 104.482 ± 0.002°
• Cell volume: 1033.96 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes