Information card for entry 7216633

Structure parameters

• Formula: C6 H6 Ca Cl2 N2 O
• Calculated formula: C6 H6 Ca Cl2 N2 O
• Title of publication: Crystal form selectivity by humidity control: the case of the ionic co-crystals of nicotinamide and CaCl2
• Authors of publication: Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I.; Maini, Lucia; Rubini, Katia; Turrina, Alessandro; Zorzi, Federico
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 32
• Pages of publication: 7452
• a: 18.1964 ± 0.0007 Å
• b: 8.1426 ± 0.0003 Å
• c: 3.9569 ± 0.0001 Å
• α: 90°
• β: 124.043 ± 0.002°
• γ: 90°
• Cell volume: 485.8 ± 0.03 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Goodness-of-fit parameter for all reflections: 1.222
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No