Information card for entry 4504823

Structure parameters

• Common name: (H~4~Qim)~2~(CuCl~2~)~2~
• Formula: C16 H12 Cl4 Cu2 N8 O3 S2
• Calculated formula: C16 H24 Cl4 Cu2 N8 O3 S2
• SMILES: [Cu]1(Cl)(Cl)([O]=S(C)C)[n]2c[nH]cc2c2[n]1c([nH]c2)c1[nH]cc2[n]1[Cu](Cl)(Cl)([O]=S(C)C)[n]1c2c[nH]c1.O
• Title of publication: Multidimensional Networks of π-Conjugated Oligomers: Crystal Structures of 4,4‘:2‘,2‘ ‘:4‘ ‘,4‘ ‘‘-Quaterimidazole in Hydrate, Protonated Salt, and Dinucleic Copper Complexes
• Authors of publication: Murata, Tsuyoshi; Morita, Yasushi; Fukui, Kozo; Yakiyama, Yumi; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji; Nakasuji, Kazuhiro
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 1043
• a: 7.697 ± 0.0002 Å
• b: 13.276 ± 0.0003 Å
• c: 14.5091 ± 0.0006 Å
• α: 68.164 ± 0.001°
• β: 84.772 ± 0.001°
• γ: 82.781 ± 0.002°
• Cell volume: 1363.75 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No