Information card for entry 4129449

Structure parameters

• Formula: C29 H41 Al I2 N2
• Calculated formula: C29 H41 Al I2 N2
• SMILES: c1(c(cccc1C(C)C)C(C)C)[N]1=C(C)C=C(C)N(c2c(cccc2C(C)C)C(C)C)[Al]1(I)I
• Title of publication: Theory and X-ray Absorption Spectroscopy for Aluminum Coordination Complexes ‒ Al K-Edge Studies of Charge and Bonding in (BDI)Al, (BDI)AlR2, and (BDI)AlX2 Complexes.
• Authors of publication: Altman, Alison B.; Pemmaraju, C. D.; Camp, Clément; Arnold, John; Minasian, Stefan G.; Prendergast, David; Shuh, David K.; Tyliszczak, Tolek
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 32
• Pages of publication: 10304 - 10316
• a: 8.4839 ± 0.0003 Å
• b: 12.674 ± 0.0005 Å
• c: 15.0089 ± 0.0006 Å
• α: 99.1484 ± 0.0017°
• β: 90.5395 ± 0.0017°
• γ: 106.952 ± 0.0018°
• Cell volume: 1521.41 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0151
• Residual factor for significantly intense reflections: 0.0144
• Weighted residual factors for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections included in the refinement: 0.0348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No