Information card for entry 7704341

Structure parameters

• Formula: C70 H68 B2 N4
• Calculated formula: C70 H68 B2 N4
• SMILES: n1(c2ccc(CCCCCC)cc2)c2[n]([B](c3c2ccc(c2cc4c(c5n(c6ccc(CCCCCC)cc6)c6c([n]5[B]4(C)C)c4c(c5c6cccc5)cccc4)cc2)c3)(C)C)c2c1c1c(c3c2cccc3)cccc1
• 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: 16.7657 ± 0.0016 Å
• b: 17.7131 ± 0.0016 Å
• c: 38.891 ± 0.003 Å
• α: 90°
• β: 95.378 ± 0.007°
• γ: 90°
• Cell volume: 11498.7 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No