Information card for entry 7209780

Structure parameters

• Formula: C66 H86 Ce2 N12 O34
• Calculated formula: C66 H78 Ce2 N12 O30
• SMILES: c12c3cccc1/C=[NH+]/[C@H]1CCCC[C@H]1/[NH+]=C/c1c(O[Ce]45(O2)([O]3C)(Oc2c(cccc2OC)/C=[NH+]/[C@@H]2CCCC[C@H]2/[NH+]=C/c2c(O[Ce]3678(Oc9c(cccc9/C=[NH+]/[C@H]9CCCC[C@H]9/[NH+]=Cc9cccc(OC)c9O6)[O]3C)(ON(=O)=[O]7)(ON(=O)=O)[O]=N(=O)O8)c(OC)ccc2)(ON(=[O]4)=O)(ON(=O)=O)[O]=N(=O)O5)c(OC)ccc1.c12c3cccc1/C=[NH+]/[C@@H]1CCCC[C@@H]1/[NH+]=C/c1c(O[Ce]45(O2)([O]3C)(Oc2c(cccc2OC)/C=[NH+]/[C@H]2CCCC[C@@H]2/[NH+]=C/c2c(O[Ce]3678(Oc9c(cccc9/C=[NH+]/[C@@H]9CCCC[C@@H]9/[NH+]=Cc9cccc(OC)c9O6)[O]3C)(ON(=O)=[O]7)(ON(=O)=O)[O]=N(=O)O8)c(OC)ccc2)(ON(=[O]4)=O)(ON(=O)=O)[O]=N(=O)O5)c(OC)ccc1
• Title of publication: Crystal engineering of salen type cerium complexes tuned by various cerium counterions
• Authors of publication: Gao, Bo; Zhang, Qian; Yan, Pengfei; Hou, Guangfeng; Li, Guangming
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 4167
• a: 32.547 ± 0.001 Å
• b: 17.5335 ± 0.0006 Å
• c: 13.7923 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7870.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No