Information card for entry 4122336

Structure parameters

• Formula: C35 H56 Fe O3 P4
• Calculated formula: C35 H56 Fe O3 P4
• SMILES: [FeH]12([P](Oc3c2c(O[P]1(C(C)C)C(C)C)cc(OC)c3)(C(C)C)C(C)C)([P](C)(C)c1ccccc1)[P](C)(C)c1ccccc1
• Title of publication: Mechanistic studies of ammonia borane dehydrogenation catalyzed by iron pincer complexes.
• Authors of publication: Bhattacharya, Papri; Krause, Jeanette A.; Guan, Hairong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 31
• Pages of publication: 11153 - 11161
• a: 10.1486 ± 0.0002 Å
• b: 19.1068 ± 0.0003 Å
• c: 10.4402 ± 0.0002 Å
• α: 90°
• β: 116.444 ± 0.001°
• γ: 90°
• Cell volume: 1812.61 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0463
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No