Information card for entry 7050315

Structure parameters

• Formula: C21 H26 Cl N O6
• Calculated formula: C21 H26 Cl N O6
• Title of publication: The Unusual Solid State Structure of Heroin Hydrochloride Monohydrate and its Selective Detection Using NQR Spectroscopy.
• Authors of publication: John Smith; Elizabeth Balchin; Mike Bearpark; Anthony J. Horsewill; D. Malcolme-Lawes; M.Rowe; Jonathan Steed; David Stephenson; Weimin Wu
• Journal of publication: New J.Chem.(Nouv.J.Chim.)
• Year of publication: 2004
• Journal volume: 28
• Pages of publication: 1309 - 1314
• a: 7.5335 ± 0.0011 Å
• b: 7.5335 ± 0.0011 Å
• c: 71.976 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4084.9 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.2057
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No