Information card for entry 4085688

Structure parameters

• Chemical name: [T-4-S]-chlorido(methyl 4,6-O-benzylidene-2,3-diamino-2,3-dideoxy-alpha-D-glucopyranoside)-pentamethyl-pentahapto-cyclopentadienyliridium(III) tetrafluoridoborate
• Formula: C24 H35 B Cl F4 Ir N2 O4
• Calculated formula: C24 H35 B Cl F4 Ir N2 O4
• SMILES: [Ir]12345(Cl)([NH2][C@H]6[C@@H](OC)O[C@H]7[C@@H](O[C@@H](OC7)c7ccccc7)[C@@H]6[NH2]1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[B](F)(F)(F)[F-]
• Title of publication: Diaminohexopyranosides as Ligands in Half-Sandwich Ruthenium(II), Rhodium(III), and Iridium(III) Complexes
• Authors of publication: Böge, Matthias; Fowelin, Christian; Bednarski, Patrick; Heck, Jürgen
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 8
• Pages of publication: 1507
• a: 12.6278 ± 0.0015 Å
• b: 16.231 ± 0.002 Å
• c: 35.695 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7316.1 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No