Information card for entry 7204987

Structure parameters

• Formula: C18 H22 Br N3
• Calculated formula: C18 H22 Br N3
• SMILES: [Br-].[Br-].[NH+](c1ccc2C=Cc3c2c1c(N(C)C)cc3)(C)C.N#CC
• Title of publication: Molecular structure of 5,6-bis(dimethylamino)acenaphthene, 5,6-bis(dimethylamino)acenaphthylene, and their monohydrobromides: a comparison with some naphthalene proton sponges
• Authors of publication: Pozharskii, Alexander F.; Ozeryanskii, Valery A.; Starikova, Zoya A.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 318
• a: 28.4 ± 0.002 Å
• b: 11.7675 ± 0.001 Å
• c: 10.6404 ± 0.0009 Å
• α: 90°
• β: 94.721 ± 0.002°
• γ: 90°
• Cell volume: 3543.9 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1283
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.0498
• Goodness-of-fit parameter for all reflections: 0.655
• Goodness-of-fit parameter for significantly intense reflections: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No