Information card for entry 4511590

Structure parameters

• Chemical name: 4-Iodophenylboronic acid-trans-1,2-bis(4-pyridyl)ethene complex
• Formula: C48 H42 B2 I2 N6 O4
• Calculated formula: C48 H42 B2 I2 N6 O4
• SMILES: B(c1ccc(cc1)I)(O)O.c1cc(ccn1)/C=C/c1ccncc1.n1ccc(cc1)/C=C/c1ccncc1.B(c1ccc(cc1)I)(O)O.c1cc(ccn1)/C=C/c1ccncc1
• Title of publication: Molecular Complexes of 4-Halophenylboronic Acids: A Systematic Exploration of Isostructurality and Structural Landscape
• Authors of publication: SeethaLekshmi, Sunil; Varughese, Sunil; Giri, Lopamudra; Pedireddi, V. R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 4143
• a: 10.129 ± 0.004 Å
• b: 10.9 ± 0.004 Å
• c: 12.521 ± 0.004 Å
• α: 69.96 ± 0.008°
• β: 66.85 ± 0.008°
• γ: 70.21 ± 0.007°
• Cell volume: 1160.4 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1417
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No