Information card for entry 4332041

Structure parameters

• Formula: C96 H148 Al2 N4 O12 P2
• Calculated formula: C96 H148 Al2 N4 O12 P2
• SMILES: [N]12[Al]34([N](CCC2)=Cc2c(O3)c(C(C)(C)C)cc(C(C)(C)C)c2)([O]=P(OCCCC)(O[Al]235([N](=Cc6c(c(C(C)(C)C)cc(C(C)(C)C)c6)O3)CCC[N]2=Cc2c(O5)c(C(C)(C)C)cc(C(C)(C)C)c2)[O]=P(O4)(OCCCC)OCCCC)OCCCC)Oc2c(C(C)(C)C)cc(C(C)(C)C)cc2C=1.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Aluminum Phosphinate and Phosphates of Salen Ligands
• Authors of publication: Mitra, Amitabha; Parkin, Sean; Atwood, David A.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 10
• Pages of publication: 3970 - 3975
• a: 10.6546 ± 0.0002 Å
• b: 17.6944 ± 0.0003 Å
• c: 24.9473 ± 0.0005 Å
• α: 90°
• β: 95.9921 ± 0.0007°
• γ: 90°
• Cell volume: 4677.54 ± 0.15 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1236
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No