Information card for entry 7036245

Structure parameters

• Formula: C28 H36 B2 Fe P2
• Calculated formula: C28 H36 B2 Fe P2
• SMILES: [Fe]12345678([c]9([P@]%10(c%11ccc%12c%13c(ccc([P](C(C)C)(C(C)C)[BH2]%10)c%11%13)CC%12)[BH3])[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 15.409 ± 0.005 Å
• b: 11.059 ± 0.003 Å
• c: 16.712 ± 0.006 Å
• α: 90°
• β: 114.651 ± 0.005°
• γ: 90°
• Cell volume: 2588.3 ± 1.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.106
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2572
• Weighted residual factors for all reflections included in the refinement: 0.2647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No