Information card for entry 1541906

Structure parameters

• Formula: C51 H55 Al F3 N3 O
• Calculated formula: C51 H55 Al F3 N3 O
• SMILES: [AlH]12([N](c3c(cccc3C(C)C)C(C)C)=C(c3ccccc3)C3N1C(C=CC=3)=C([NH]2c1c(cccc1C(C)C)C(C)C)c1ccccc1)OCc1ccc(cc1)C(F)(F)F
• Title of publication: A pendant proton shuttle on [Fe4N(CO)12]−alters product selectivity in formate vs. H2production via the hydride [H‒Fe4N(CO)12]−
• Authors of publication: Loewen, Natalia D.; Thompson, Emily J.; Kagan, Michael; Banales, Carolina L.; Myers, Thomas W.; Fettinger, James C.; Berben, Louise A.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2728
• a: 11.2001 ± 0.0002 Å
• b: 12.4244 ± 0.0002 Å
• c: 18.0337 ± 0.0003 Å
• α: 101.41 ± 0.0007°
• β: 98.4568 ± 0.0006°
• γ: 114.494 ± 0.0007°
• Cell volume: 2163.42 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No