Information card for entry 7038982

Structure parameters

• Formula: C28 H24 B Fe P S
• Calculated formula: C28 H24 B Fe P S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81[P@@](c1ccccc1)(c1cccc2c3ccccc3sc12)[BH3]
• Title of publication: Ruthenium complexes of P-stereogenic phosphines with a heterocyclic substituent.
• Authors of publication: Clavero, Pau; Grabulosa, Arnald; Rocamora, Mercè; Muller, Guillermo; Font-Bardia, Mercè
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8513 - 8531
• a: 7.3458 ± 0.0017 Å
• b: 8.618 ± 0.002 Å
• c: 36.464 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2308.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No