Information card for entry 7036243

Structure parameters

• Formula: C28 H38 B2 Fe P2
• Calculated formula: C28 H38 B2 Fe P2
• SMILES: [Fe]12345678([c]9([PH](c%10ccc%11c%12c(ccc([P](C(C)C)(C(C)C)[BH3])c%10%12)CC%11)[BH3])[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Spontaneous dehydrocoupling in peri-substituted phosphine-borane adducts.
• Authors of publication: Taylor, Laurence J.; Surgenor, Brian A.; Wawrzyniak, Piotr; Ray, Matthew J.; Cordes, David B.; Slawin, Alexandra M. Z.; Kilian, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 1976 - 1986
• a: 15.806 ± 0.005 Å
• b: 13.022 ± 0.004 Å
• c: 12.835 ± 0.004 Å
• α: 90°
• β: 94.825 ± 0.006°
• γ: 90°
• Cell volume: 2632.4 ± 1.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• 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: 0.0623
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No