Information card for entry 2206780

Structure parameters

• Chemical name: di-μ-isophthalato-bis[bis(isonicotinamide)copper(II)] trihydrate
• Formula: C40 H38 Cu2 N8 O15
• Calculated formula: C40 H38 Cu2 N8 O15
• SMILES: [Cu]12([n]3ccc(cc3)C(=O)N)([n]3ccc(cc3)C(=O)N)[O]=C(c3cc(C(=O)O[Cu]4([n]5ccc(cc5)C(=O)N)([n]5ccc(cc5)C(=O)N)[O]=C(c5cc(ccc5)C(=O)O2)O[Cu]([n]2ccc(cc2)C(=O)N)([n]2ccc(cc2)C(=O)N)[O]=C(c2cc(C(=O)[O-])ccc2)O4)ccc3)O[Cu]([n]2ccc(cc2)C(=O)N)([n]2ccc(cc2)C(=O)N)[O]=C(c2cc(ccc2)C(=O)[O-])O1.O.O.O.O.O.O
• Title of publication: Hydrogen bonding and π‒π stacking in di-μ-isophthalato-bis[bis(isonicotinamide)copper(II)] trihydrate
• Authors of publication: Li, Chuanbi; Liu, Bo; Gao, Guanggang; Che, Guangbo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: m1705 - m1707
• a: 10.0909 ± 0.0007 Å
• b: 12.7898 ± 0.0009 Å
• c: 17.5601 ± 0.0012 Å
• α: 95.6425 ± 0.0012°
• β: 99.8511 ± 0.0013°
• γ: 109.665 ± 0.0011°
• Cell volume: 2072.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes