Information card for entry 7240429

Structure parameters

• Common name: 2-(benzyloxy)-3,5-dibromobenzaldehyde
• Chemical name: 3,5-dibromo-2-(phenylmethoxy)benzaldehyde
• Formula: C14 H10 Br2 O2
• Calculated formula: C14 H10 Br2 O2
• SMILES: Brc1c(OCc2ccccc2)c(C=O)cc(Br)c1
• Title of publication: Exploring intermolecular contacts in multi-substituted benzaldehyde derivatives: X-ray, Hirshfeld surface and lattice energy analyses
• Authors of publication: Hulushe, Siya T.; Manyeruke, Meloddy H.; Louzada, Marcel; Rigin, Sergei; Hosten, Eric C.; Watkins, Gareth M.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 29
• Pages of publication: 16861 - 16874
• a: 4.0992 ± 0.0002 Å
• b: 17.1619 ± 0.0007 Å
• c: 18.9382 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1332.3 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No