Information card for entry 7043009

Structure parameters

• Formula: C34 H30 B Br4 Fe2 P2
• Calculated formula: C34 H30 B Br4 Fe2 P2
• SMILES: [BH2]1[P]([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([P]1(c1ccccc1)c1ccccc1)[cH]7[cH]8[cH]9[cH]%102)(c1ccccc1)c1ccccc1.[Br-][Fe](Br)(Br)Br
• Title of publication: Synthetic and Structural Studies of Phosphine Coordinated Boronium Salts
• Authors of publication: Hill, Anthony; Ward, Jas S.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.5194 ± 0.0001 Å
• b: 15.9813 ± 0.0001 Å
• c: 23.6291 ± 0.0001 Å
• α: 90°
• β: 93.1146 ± 0.0004°
• γ: 90°
• Cell volume: 3589.44 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9969
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No