Information card for entry 4505705

Structure parameters

• Formula: C24 H16 Cl2 N6 O5
• Calculated formula: C24 H16 Cl2 N6 O5
• SMILES: ClC1=C(O)C(=O)C(Cl)=C([O-])C1=O.O.n1ccccc1c1nc(nc(n1)c1ncccc1)c1[nH+]cccc1
• 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: 12.6615 ± 0.0017 Å
• b: 10.93 ± 0.002 Å
• c: 9.8978 ± 0.0019 Å
• α: 63.737 ± 0.014°
• β: 98.955 ± 0.013°
• γ: 113.111 ± 0.012°
• Cell volume: 1129.5 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No