Information card for entry 7211515

Structure parameters

• Formula: C9 H8 Cl N O2
• Calculated formula: C9 H8 Cl N O2
• Title of publication: Salts and co-crystals of chloranilic acid with organic bases: is it possible to predict a salt formation?
• Authors of publication: Molčanov, Krešimir; Kojić-Prodić, Biserka
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 925
• a: 6.4228 ± 0.0003 Å
• b: 8.6856 ± 0.0004 Å
• c: 16.7228 ± 0.0008 Å
• α: 90°
• β: 101.002 ± 0.006°
• γ: 90°
• Cell volume: 915.75 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No