Information card for entry 7153410

Structure parameters

• Formula: C37 H37 B N2 O4
• Calculated formula: C37 H37 B N2 O4
• SMILES: O1C(=CC(=[O][B]21Oc1c(O2)cccc1)c1[nH]c(c2ccccc2)c(c1CC)CC)c1[nH]c(c(c1CC)CC)c1ccccc1
• Title of publication: Modification at a boron unit: tuning electronic and optical properties of pi-conjugated acyclic anion receptors.
• Authors of publication: Maeda, Hiromitsu; Takayama, Mayumi; Kobayashi, Kazuki; Shinmori, Hideyuki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4308 - 4315
• a: 9.42 ± 0.004 Å
• b: 12.575 ± 0.005 Å
• c: 14.778 ± 0.006 Å
• α: 70.802 ± 0.018°
• β: 82.598 ± 0.016°
• γ: 67.874 ± 0.015°
• Cell volume: 1531.4 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.34
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No