Information card for entry 1542844

Structure parameters

• Common name: ACM-PPZ
• Formula: C46 H46 Cl2 N4 O12
• Calculated formula: C46 H46 Cl2 N4 O12
• SMILES: Clc1ccc(cc1)C(=O)n1c(C)c(c2c1ccc(OC)c2)CC(=O)OCC(=O)[O-].Clc1ccc(cc1)C(=O)n1c(C)c(c2c1ccc(OC)c2)CC(=O)OCC(=O)[O-].[NH2+]1CC[NH2+]CC1
• Title of publication: Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt
• Authors of publication: Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini; Chernyshev, Vladimir
• Journal of publication: IUCrJ
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 136 - 150
• a: 7.3994 ± 0.0015 Å
• b: 25.6703 ± 0.0019 Å
• c: 5.8254 ± 0.0017 Å
• α: 90.162 ± 0.017°
• β: 98.598 ± 0.016°
• γ: 98.315 ± 0.019°
• Cell volume: 1082.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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 R(I) for significantly intense reflections: 0.0595
• Goodness-of-fit parameter for all reflections: 1.6423
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes