Information card for entry 7704342

Structure parameters

• Formula: C62 H46 B2 N4 S
• Calculated formula: C62 H46 B2 N4 S
• SMILES: n1(c2c3ccccc3c3c(cccc3)c2[n]2c1c1c(cc(c3sc(c4cc5[B]([n]6c7c8c(c9ccccc9c7n(c6c5cc4)c4ccccc4)cccc8)(C)C)cc3)cc1)[B]2(C)C)c1ccccc1
• Title of publication: Synthesis of π-extended B ← N coordinated phenanthroimidazole dimers and their linear and nonlinear optical properties.
• Authors of publication: Vanga, Mukundam; Sa, Shreenibasa; Kumari, Anupa; Murali, Anna Chandrasekar; Nayak, Prakash; Das, Ritwick; Venkatasubbaiah, Krishnan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 23
• Pages of publication: 7737 - 7746
• a: 10.0256 ± 0.0008 Å
• b: 11.0728 ± 0.0011 Å
• c: 23.605 ± 0.002 Å
• α: 82.719 ± 0.005°
• β: 81.3 ± 0.005°
• γ: 78.268 ± 0.006°
• Cell volume: 2523.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1535
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No