Information card for entry 7230616

Structure parameters

• Formula: C16 H20 Br N O2 S
• Calculated formula: C16 H20 Br N O2 S
• Title of publication: Structural and energetic aspects of adamantane and memantine derivatives of sulfonamide molecular crystals: experimental and theoretical characterisation
• Authors of publication: Voronin, Alexander P.; Volkova, Tatiana V.; Ilyukhin, Andrey B.; Trofimova, Tatiana P.; Perlovich, German L.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 25
• Pages of publication: 3476
• a: 11.0548 ± 0.0008 Å
• b: 6.4659 ± 0.0004 Å
• c: 21.654 ± 0.0014 Å
• α: 90°
• β: 102.382 ± 0.002°
• γ: 90°
• Cell volume: 1511.81 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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 for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No