Information card for entry 7232574

Structure parameters

• Formula: C26 H32 Ca Cl2 N4 O6
• Calculated formula: C26 H32 Ca Cl2 N4 O6
• Title of publication: Mechanochemical preparation of molecular and ionic co-crystals of the hormone melatonin
• Authors of publication: Shemchuk, O.; André, V.; Duarte, M. T.; Braga, D.; Grepioni, F.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 18
• Pages of publication: 2949
• a: 18.9658 ± 0.0004 Å
• b: 8.93532 ± 0.00014 Å
• c: 8.98702 ± 0.00018 Å
• α: 90°
• β: 99.6349 ± 0.0017°
• γ: 90°
• Cell volume: 1501.51 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor R(I) for significantly intense reflections: 0.0178
• Goodness-of-fit parameter for all reflections: 2.22789
• 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