Information card for entry 7210081

Structure parameters

• Formula: C84 H112 N12 O12
• Calculated formula: C84 H112 N12 O12
• SMILES: N(=O)(=O)c1ccc(cc1)NC(=O)Nc1ccccc1NC(=O)Nc1c2c(c(NC(=O)Nc3c(cccc3)NC(=O)Nc3ccc(cc3)N(=O)=O)ccc2)ccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[O-]C(=O)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1
• Title of publication: From anion complexes to anion coordination polymers (ACPs): assembly with a 1,5-naphthylene bridged bis-bisurea ligand
• Authors of publication: Wang, Jiamin; Li, Shaoguang; Yang, Peiju; Huang, Xiaojuan; Yang, Xiao-Juan; Wu, Biao
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 4540
• a: 8.627 ± 0.003 Å
• b: 35.844 ± 0.011 Å
• c: 13.66 ± 0.004 Å
• α: 90°
• β: 102.017 ± 0.004°
• γ: 90°
• Cell volume: 4131 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1293
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1944
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No