Information card for entry 1558009

Structure parameters

• Formula: C12 H14 Br N3 O2
• Calculated formula: C12 H14 Br N3 O2
• SMILES: Brc1ccc(c2nc([nH]n2)CCCCOO)cc1
• Title of publication: Symmetrical Noncovalent Interactions Br···Br Observed in Crystal Structure of Exotic Primary Peroxide
• Authors of publication: Bolotin, Dmitrii S.; Il’in, Mikhail V.; Suslonov, Vitalii V.; Novikov, Alexander S.
• Journal of publication: Symmetry
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 637
• a: 17.4894 ± 0.0005 Å
• b: 7.242 ± 0.00017 Å
• c: 20.4992 ± 0.0005 Å
• α: 90°
• β: 106.179 ± 0.003°
• γ: 90°
• Cell volume: 2493.56 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No