Information card for entry 7023231

Structure parameters

• Formula: C85 H98 Be2 I2 N4
• Calculated formula: C85 H98 Be2 I2 N4
• SMILES: [Be]1(N(C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1ccccc1)c1c(C(C)C)cccc1C(C)C)I.c1(ccccc1)C
• Title of publication: Beryllium derivatives of a phenyl-substituted β-diketiminate: a well-defined ring opening reaction of tetrahydrofuran.
• Authors of publication: Arrowsmith, Merle; Crimmin, Mark R.; Hill, Michael S.; Kociok-Köhn, Gabriele
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 26
• Pages of publication: 9720 - 9726
• a: 12.289 ± 0.0001 Å
• b: 17.6417 ± 0.0001 Å
• c: 35.2748 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7647.54 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No