Information card for entry 2241644

Structure parameters

• Chemical name: Acridine‒3-chlorothiophene-2-carboxylic acid (1/1)
• Formula: C18 H12 Cl N O2 S
• Calculated formula: C18 H12 Cl N O2 S
• SMILES: Clc1c(scc1)C(=O)O.n1c2ccccc2cc2ccccc12
• Title of publication: Supramolecular interactions in a 1:1 co-crystal of acridine and 3-chlorothiophene-2-carboxylic acid
• Authors of publication: Prajina, Olakkandiyil; Thomas Muthiah, Packianathan; Perdih, Franc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 659 - 662
• a: 7.3371 ± 0.0004 Å
• b: 8.3286 ± 0.0005 Å
• c: 13.3819 ± 0.0008 Å
• α: 107.577 ± 0.005°
• β: 97.706 ± 0.005°
• γ: 93.953 ± 0.005°
• Cell volume: 767.32 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes