Information card for entry 7245033

Structure parameters

• Formula: C20 H24 Br2 N4 O
• Calculated formula: C20 H24 Br2 N4 O
• SMILES: [Br-].[Br-].O.n1(Cc2cc3c(cc2)ccc(c3)Cn2c[n+](cc2)C)c[n+](cc1)C
• Title of publication: The effect of substituents and their positions on a series of disubstituted naphthalene bromide salts towards intermolecular interactions and crystal packing
• Authors of publication: Yeoh, Wei-Jiun; Sobolev, Alexandre N.; Paterson, Martin J.; Dalgarno, Scott J.; Ling, Irene
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 10.9774 ± 0.0002 Å
• b: 9.2537 ± 0.0001 Å
• c: 20.6183 ± 0.0003 Å
• α: 90°
• β: 99.24 ± 0.001°
• γ: 90°
• Cell volume: 2067.26 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No