Information card for entry 2210827

Structure parameters

• Chemical name: Bis[pentaimidazolecopper(II)] naphthalene-1,4,5,8-tetracarboxylate trihydrate
• Formula: C44 H50 Cu2 N20 O11
• Calculated formula: C44 H50 Cu2 N20 O11
• SMILES: c1c[nH]c[n]1[Cu]([n]1cc[nH]c1)([n]1cc[nH]c1)([n]1cc[nH]c1)[n]1cc[nH]c1.O=C([O-])c1c2c(C(=O)[O-])ccc(C(=O)[O-])c2c(C(=O)[O-])cc1.O.O.c1c[nH]c[n]1[Cu]([n]1cc[nH]c1)([n]1cc[nH]c1)([n]1cc[nH]c1)[n]1cc[nH]c1.O
• Title of publication: Bis[pentaimidazolecopper(II)] naphthalene-1,4,5,8-tetracarboxylate trihydrate
• Authors of publication: Wang, Hua; Liang, Shuang; Wang, Zhen; Han, Jin-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2621 - m2622
• a: 19.68 ± 0.003 Å
• b: 17.048 ± 0.002 Å
• c: 16.54 ± 0.002 Å
• α: 90°
• β: 104.435 ± 0.002°
• γ: 90°
• Cell volume: 5374.1 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes