Information card for entry 4504822

Structure parameters

• Common name: (H~6~Qim)I~2~(dioxisan)~2~
• Formula: C20 H28 I2 N8 O4
• Calculated formula: C20 H28 I2 N8 O4
• SMILES: [I-].[I-].O1CCOCC1.O1CCOCC1.[nH]1c[nH+]c(c1)c1nc([nH]c1)c1[nH]cc(n1)c1[nH]c[nH+]c1
• 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: 9.317 ± 0.0001 Å
• b: 11.6417 ± 0.0001 Å
• c: 25.1539 ± 0.0002 Å
• α: 90°
• β: 93.547 ± 0.001°
• γ: 90°
• Cell volume: 2723.11 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1435
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No