Information card for entry 1543384

Structure parameters

• Chemical name: B2Pz4Py
• Formula: C58 H52 B4 Li2 N18
• Calculated formula: C58 H52 B4 Li2 N18
• SMILES: [nH+]1c2cccc1[B]1(n3[n](ccc3)[Li]3([n]4n1ccc4)[n]1n(ccc1)[B](n1[n]3ccc1)(c1[nH+]c(ccc1)[B]1(n3[n](ccc3)[Li]3([n]4n(ccc4)[B]2(n2[n]3ccc2)c2ccccc2)[n]2n1ccc2)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Facile hydrogen atom transfer to iron(III) imido radical complexes supported by a dianionic pentadentate ligand
• Authors of publication: Spasyuk, Denis M.; Carpenter, Stephanie H.; Kefalidis, Christos E.; Piers, Warren E.; Neidig, Michael L.; Maron, Laurent
• Journal of publication: Chemical Science
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5939 - 5944
• a: 18.1814 ± 0.0016 Å
• b: 21.881 ± 0.003 Å
• c: 16.8907 ± 0.0014 Å
• α: 90°
• β: 102.199 ± 0.006°
• γ: 90°
• Cell volume: 6567.8 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No