Information card for entry 1561637

Structure parameters

• Chemical name: 4-Bromo-2-[({2-[(2-hydroxyethyl)amino]ethyl}imino)methyl]phenol
• Formula: C11 H15 Br N2 O2
• Calculated formula: C11 H15 Br N2 O2
• SMILES: Brc1cc(c(O)cc1)/C=N/CCNCCO
• Title of publication: 4-Bromo-2-[({2-[(2-hydroxyethyl)amino]ethyl}imino)methyl]phenol
• Authors of publication: Samoľová, Erika; Dehno Khalaji, Aliakbar; Eigner, Václav
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 4
• Pages of publication: x210335
• a: 6.0518 ± 0.0002 Å
• b: 27.7837 ± 0.0007 Å
• c: 6.9028 ± 0.0002 Å
• α: 90°
• β: 90.497 ± 0.002°
• γ: 90°
• Cell volume: 1160.6 ± 0.06 ų
• Cell temperature: 94.98 ± 0.1 K
• Ambient diffraction temperature: 94.98 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for significantly intense reflections: 2.3377
• Goodness-of-fit parameter for all reflections included in the refinement: 2.3049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes