Information card for entry 7114458

Structure parameters

• Formula: C16 H13 N O8 Os3 S
• Calculated formula: C16 H13 N O8 Os3 S
• SMILES: [Os]1234([S]5[Os]1([Os]25([H]3)(C#[O])(C#[O])C#[O])([H]4)(C#[O])(C#[O])C#[O])([NH2][C@@H](C)c1ccccc1)(C#[O])C#[O]
• Title of publication: Slow epimerization of stereochemically rigid diastereomers of the equatorially substituted cluster [Os3H2(??3-S)(CO)8{(S)-PhCHMeNH2}]
• Authors of publication: Deeming, Antony J.; Forth, Caroline S.; Hogarth, Graeme; Markham, David; Prince, Jade O.; Steed, Jonathan W.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 19
• Pages of publication: 2230
• a: 9.4018 ± 0.0004 Å
• b: 20.5782 ± 0.0011 Å
• c: 11.5621 ± 0.0005 Å
• α: 90°
• β: 95.605 ± 0.003°
• γ: 90°
• Cell volume: 2226.25 ± 0.18 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No