Information card for entry 2227144

Structure parameters

• Chemical name: Bis[(3-chlorobenzyl)ammonium] 2-phenylpropanedioate dihydrate
• Formula: C23 H28 Cl2 N2 O6
• Calculated formula: C23 H28 Cl2 N2 O6
• SMILES: Clc1cc(ccc1)C[NH3+].Clc1cc(ccc1)C[NH3+].O=C([O-])C(C(=O)[O-])c1ccccc1.O.O
• Title of publication: Bis[(3-chlorobenzyl)ammonium] 2-phenylpropanedioate dihydrate
• Authors of publication: Harrison, Jerry Joe Ebow Kingsley; Kingsford-Adaboh, Robert; Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2168
• a: 17.3487 ± 0.0007 Å
• b: 9.7903 ± 0.0005 Å
• c: 14.3496 ± 0.0006 Å
• α: 90°
• β: 103.383 ± 0.0012°
• γ: 90°
• Cell volume: 2371.08 ± 0.18 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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 all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes