Information card for entry 4085690

Structure parameters

• Chemical name: Tris{[T-4-R]-chlorido(methyl 4,6-O-benzylidene-2,3-diamino-2,3-dideoxy-alpha-D-mannopyranoside)pentamethyl-pentahapto-cyclopentadienylrhodium(III)} bistetrafluoridoborate chloride water
• Formula: C72 H107 B2 Cl4 F8 N6 O13 Rh3
• Calculated formula: C72 H107 B2 Cl4 F8 N6 O13 Rh3
• SMILES: [Rh]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]2([c]3([c]4([c]51C)C)C)C)C.[Rh]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]2([c]3([c]4([c]51C)C)C)C)C.[Rh]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]2([c]3([c]4([c]51C)C)C)C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[Cl-].O
• 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: 11.9435 ± 0.0004 Å
• b: 23.2329 ± 0.0008 Å
• c: 16.4422 ± 0.0006 Å
• α: 90°
• β: 105.978 ± 0.001°
• γ: 90°
• Cell volume: 4386.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No