Information card for entry 7714670

Structure parameters

• Formula: C44 H59 Al N2 O
• Calculated formula: C44 H59 Al N2 O
• SMILES: [Al]1(Oc2c(CN3C=1N(c1c(C(C)C)cccc1C(C)C)C=C3)cc(cc2C(C)(C)C)C(C)(C)C)(C)C.c1ccccc1.c1ccccc1
• Title of publication: Flexible NHC-aryloxido aluminum complex and its zwitterionic imidazolium aluminate precursor in ring-opening polymerization of ε-caprolactone.
• Authors of publication: Goswami, Santu; Mandal, Pranay; Sarkar, Subham; Mukherjee, Mainak; Pal, Samanwita; Mallick, Dibyendu; Mukherjee, Debabrata
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1346 - 1354
• a: 12.677 ± 0.0002 Å
• b: 12.1215 ± 0.0002 Å
• c: 13.1408 ± 0.0002 Å
• α: 90°
• β: 98.944 ± 0.002°
• γ: 90°
• Cell volume: 1994.72 ± 0.06 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No