Information card for entry 4507021

Structure parameters

• Chemical name: 2,7-Bis[2-(diethylamino)ethoxy]-9-fluorenone dihydrochloride trihydrate
• Formula: C25 H42 Cl2 N2 O6
• Calculated formula: C25 H42 Cl2 N2 O6
• SMILES: CC[NH+](CCOc1ccc2c(C(=O)c3c2ccc(OCC[NH+](CC)CC)c3)c1)CC.[Cl-].[Cl-].O.O.O
• Title of publication: Two Anhydrous and a Trihydrate Form of Tilorone Dihydrochloride: Hydrogen-Bonding Patterns and Reversible Hydration/Dehydration Solid-State Transformation
• Authors of publication: Chernyshev, Vladimir V.; Yatsenko, Alexandr V.; Pirogov, Sergey V.; Nikulenkova, Tamara F.; Tumanova, Ekaterina V.; Lonin, Ivan S.; Paseshnichenko, Ksenia A.; Mironov, Andrei V.; Velikodny, Yurii A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 6118
• a: 17.7102 ± 0.0019 Å
• b: 13.3601 ± 0.0017 Å
• c: 12.1598 ± 0.0016 Å
• α: 90°
• β: 96.39 ± 0.02°
• γ: 90°
• Cell volume: 2859.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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 R(I) for significantly intense reflections: 0.061
• Goodness-of-fit parameter for all reflections: 1.695
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No