Information card for entry 7704340

Structure parameters

• Formula: C83 H76 B2 N4
• Calculated formula: C83 H76 B2 N4
• SMILES: n1(c2[n](c3c1c1c(c4c3cccc4)cccc1)[B](c1c2ccc(c2cc3c(cc2)c2c(cc(c4cc5c(c6[n](c7c(n6c6ccccc6)c6c(c8c7cccc8)cccc6)[B]5(C)C)cc4)cc2)C3(CCCCCC)CCCCCC)c1)(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: 15.4087 ± 0.0005 Å
• b: 16.283 ± 0.0006 Å
• c: 16.8471 ± 0.0008 Å
• α: 103.453 ± 0.004°
• β: 115.561 ± 0.004°
• γ: 105.55 ± 0.003°
• Cell volume: 3365.7 ± 0.3 ų
• Cell temperature: 293.6 ± 0.2 K
• Ambient diffraction temperature: 293.6 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2417
• Weighted residual factors for all reflections included in the refinement: 0.2715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No