Information card for entry 4117256

Structure parameters

• Formula: C37 H42 B Cl2 I N2
• Calculated formula: C36 H40 B I N2
• SMILES: CC(C)c1c(c(ccc1)C(C)C)N1C2=C(c3c4c2cccc4ccc3)N(B1I)c1c(C(C)C)cccc1C(C)C
• Title of publication: Tetrakis(imino)pyracene Complexes Exhibiting Multielectron Redox Processes
• Authors of publication: Kalyan V. Vasudevan; Michael Findlater; Ignacio Vargas-Baca; Alan H. Cowley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 176 - 178
• a: 11.672 ± 0.002 Å
• b: 13.994 ± 0.003 Å
• c: 21.103 ± 0.004 Å
• α: 98.55 ± 0.03°
• β: 94.22 ± 0.03°
• γ: 90.92 ± 0.03°
• Cell volume: 3398.1 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1406
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No