Information card for entry 7034434

Structure parameters

• Formula: C33 H21 B F2 N2
• Calculated formula: C33 H21 B F2 N2
• SMILES: F[B]1(F)[n]2c(=C(c3n1ccc3)/C=C(\C#Cc1ccc3ccccc3c1)c1ccc3ccccc3c1)ccc2
• Title of publication: Meso enyne substituted BODIPYs: synthesis, structure and properties.
• Authors of publication: Dhokale, Bhausaheb; Jadhav, Thaksen; Mobin, Shaikh M.; Misra, Rajneesh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15803 - 15812
• a: 9.3787 ± 0.0005 Å
• b: 9.6798 ± 0.0008 Å
• c: 14.6648 ± 0.0008 Å
• α: 97.43 ± 0.005°
• β: 90.537 ± 0.004°
• γ: 107.816 ± 0.006°
• Cell volume: 1255.15 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No