Information card for entry 7112939

Structure parameters

• Formula: C49 H35 B2 Cl3 F4 N2 O4
• Calculated formula: C49 H35 B2 Cl3 F4 N2 O4
• SMILES: F[B]1(F)[O]=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)C=C(O1)c1cccc(c1)C1=[O][B](F)(F)OC(=C1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.ClC(Cl)Cl
• Title of publication: Organogel based on β-diketone-boron difluoride without alkyl chain and H-bonding unit directed by optimally balanced π-π interaction.
• Authors of publication: Zhang, Xiaofei; Lu, Ran; Jia, Junhui; Liu, Xingliang; Xue, Pengchong; Xu, Defang; Zhou, Huipeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 44
• Pages of publication: 8419 - 8421
• a: 12.605 ± 0.003 Å
• b: 13.784 ± 0.003 Å
• c: 14.618 ± 0.003 Å
• α: 67.16 ± 0.03°
• β: 85.78 ± 0.03°
• γ: 88.08 ± 0.03°
• Cell volume: 2334.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2266
• Residual factor for significantly intense reflections: 0.1712
• Weighted residual factors for significantly intense reflections: 0.455
• Weighted residual factors for all reflections included in the refinement: 0.4876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.731
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No