Information card for entry 7229223

Structure parameters

• Formula: C12 H21 Ca Cl2 N6 O7
• Calculated formula: C12 H18 Ca Cl2 N6 O7
• Title of publication: Ionic co-crystals of enantiopure and racemic histidine with calcium halides
• Authors of publication: Shemchuk, Oleksii; Degli Esposti, Lorenzo; Grepioni, Fabrizia; Braga, Dario
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 18.8783 ± 0.0004 Å
• b: 5.09053 ± 0.00011 Å
• c: 10.7999 ± 0.0003 Å
• α: 90°
• β: 97.8572 ± 0.0013°
• γ: 90°
• Cell volume: 1028.13 ± 0.04 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor R(I) for significantly intense reflections: 0.0257
• Goodness-of-fit parameter for all reflections: 3.53882
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No