Information card for entry 7103076

Structure parameters

• Formula: C64 H74 Cl6 N4
• Calculated formula: C64 H74 Cl6 N4
• SMILES: C1(c2c3c(C1=Nc1c(cccc1C(C)C)C(C)C)ccc1C(C(c(c31)cc2)=Nc1c(cccc1C(C)C)C(C)C)=Nc1c(cccc1C(C)C)C(C)C)=Nc1c(cccc1C(C)C)C(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis and reactivity of tetrakis(imino)pyracene (TIP) ligands; bifunctional analogues of the BIAN ligand class.
• Authors of publication: Vasudevan, Kalyan V; Findlater, Michael; Cowley, Alan H
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 16
• Pages of publication: 1918 - 1919
• a: 12.673 ± 0.003 Å
• b: 15.048 ± 0.003 Å
• c: 18.514 ± 0.004 Å
• α: 90°
• β: 97.68 ± 0.03°
• γ: 90°
• Cell volume: 3499.1 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.2336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No