Information card for entry 4505707

Structure parameters

• Formula: C12 H6 Cl2 O4 S4
• Calculated formula: C12 H6 Cl2 O4 S4
• SMILES: C1([O-])=C(Cl)C(=O)C([O-])=C(C1=O)Cl.c1(c(Cl)c(c(c(c1O)Cl)O)O)O.C1(SC=CS1)=C1SC=CS1.C1(SC=CS1)=C1SC=CS1
• Title of publication: Crystal Engineering Using the Versatility of 2,5-Dichloro-3,6-dihydroxy-1,4-benzoquinone with Organic and Metal Complex Partners
• Authors of publication: Kabir, Md. Khayrul; Tobita, Hiroshi; Matsuo, Hiroshi; Nagayoshi, Kunimitsu; Yamada, Koichi; Adachi, Keiichi; Sugiyama, Yuichi; Kitagawa, Susumu; Kawata, Satoshi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 791
• a: 13.2793 ± 0.0045 Å
• b: 13.5889 ± 0.0034 Å
• c: 9.2486 ± 0.0026 Å
• α: 90°
• β: 118.691 ± 0.019°
• γ: 90°
• Cell volume: 1464 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No