Information card for entry 7010593

Structure parameters

• Chemical name: tetrakis(4-nitrobenzoato)diethanolcopper(II)
• Formula: C32 H26 Cu2 N4 O18
• Calculated formula: C32 H26 Cu2 N4 O18
• SMILES: C(C)[OH][Cu]1234[Cu]([O]=C(c5ccc(cc5)N(=O)=O)O2)(OC(c2ccc(cc2)N(=O)=O)=[O]1)([O]=C(c1ccc(cc1)N(=O)=O)O4)(OC(c1ccc(cc1)N(=O)=O)=[O]3)[OH]CC
• Title of publication: Structure and host‒guest properties of the nanoporous diaquatetrakis( p-nitrobenzoato)dicopper(II) framework
• Authors of publication: Kristiansson, Olof; Tergenius, Lars-Erik
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 1415
• a: 6.6724 ± 0.0008 Å
• b: 11.1582 ± 0.0014 Å
• c: 12.5549 ± 0.0016 Å
• α: 93.982 ± 0.002°
• β: 103.863 ± 0.002°
• γ: 94.956 ± 0.002°
• Cell volume: 900.18 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1281
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No