Information card for entry 4505704

Structure parameters

• Formula: C6 H9 Cl N6 O3
• Calculated formula: C6 H9 Cl N6 O3
• 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: 9.845 ± 0.0013 Å
• b: 24.574 ± 0.003 Å
• c: 4.0392 ± 0.0005 Å
• α: 90°
• β: 94.412 ± 0.01°
• γ: 90°
• Cell volume: 974.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No