Information card for entry 4077398

Structure parameters

• Formula: C44 H58 Al2 N2 O
• Calculated formula: C44 H58 Al2 N2 O
• SMILES: [Al]1([O]([Al]([n]2n1c(cc2c1ccccc1)c1ccccc1)(CC(C)C)CC(C)C)C(c1ccccc1)c1ccccc1)(CC(C)C)CC(C)C
• Title of publication: Hydrogen and Dihydrogen Bonding as Important Features of the Reactivity of the Bridging Hydride in Pyrazolate-Bridged Dialuminum Complexes
• Authors of publication: Yu, Zhengkun; Wittbrodt, Joanne M.; Xia, Aibing; Heeg, Mary Jane; Schlegel, H. Bernhard; Winter, Charles H.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 21
• Pages of publication: 4301
• a: 10.6411 ± 0.0007 Å
• b: 11.6236 ± 0.0009 Å
• c: 18.6061 ± 0.0013 Å
• α: 77.799 ± 0.001°
• β: 89.435 ± 0.002°
• γ: 71.114 ± 0.001°
• Cell volume: 2124 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1283
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No