Information card for entry 4507289

Structure parameters

• Formula: C32 H30 Br2 N2 O2
• Calculated formula: C32 H30 Br2 N2 O2
• SMILES: Brc1c(ccc(c1)C12CC3(CC(C1)CC(C2)C3)c1cc(Br)c(cc1)O)O.c1cc(ccn1)c1ccncc1
• Title of publication: Hydrogen-Bonded 1D Chains Formed from Adamantane-Based Bisphenols and Bispyridines: Influences of Substitution Groups on Phenol Ring
• Authors of publication: Masu, Hyuma; Tominaga, Masahide; Azumaya, Isao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 752
• a: 19.233 ± 0.002 Å
• b: 7.286 ± 0.001 Å
• c: 21.471 ± 0.002 Å
• α: 90°
• β: 116.647 ± 0.008°
• γ: 90°
• Cell volume: 2689.2 ± 0.6 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0477
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No