Information card for entry 7023591

Structure parameters

• Formula: C60 H51 B N4 O3
• Calculated formula: C60 H51 B N4 O3
• SMILES: c12ccc3=C(c4ccc(C)cc4)c4ccc(c5ccc(C(c6ccc(C)cc6)=c6ccc(=C(c7ccc(C)cc7)c7ccc1[nH]7)o6)[nH]5)n4[B]([n]23)(Oc1cc(C)cc(C)c1)Oc1cc(C)cc(C)c1
• Title of publication: Synthesis, structure, spectral and electrochemical properties of B(OR)2-smaragdyrin complexes.
• Authors of publication: Kalita, Hemanta; Lee, Way-Zen; Ravikanth, Mangalampalli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 40
• Pages of publication: 14537 - 14544
• a: 11.795 ± 0.002 Å
• b: 14.191 ± 0.003 Å
• c: 15.317 ± 0.004 Å
• α: 91.144 ± 0.014°
• β: 107.536 ± 0.013°
• γ: 90.403 ± 0.011°
• Cell volume: 2443.9 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.2545
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.2373
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No