Information card for entry 2107281

Structure parameters

• Formula: C30 H54 B Br F4 N2 O2 P2 Ru
• Calculated formula: C30 H54 B Br F4 N2 O2 P2 Ru
• SMILES: [Ru](N=O)(N=O)(Br)([P](C1CCCC1)(C1CCCC1)C1CCCC1)[P](C1CCCC1)(C1CCCC1)C1CCCC1.[B](F)(F)(F)[F-]
• Title of publication: Photocrystallography and IR spectroscopy of light-induced linkage NO isomers in [RuBr(NO)~2~(PCyp~3~)~2~]BF~4~
• Authors of publication: Casaretto, Nicolas; Pillet, Sébastien; Bendeif, El-Eulmi; Schaniel, Dominik; Gallien, Anna K. E.; Klüfers, Peter; Woike, Theo
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 788 - 797
• a: 10.7965 ± 0.0004 Å
• b: 12.2449 ± 0.0003 Å
• c: 13.7452 ± 0.0005 Å
• α: 104.778 ± 0.003°
• β: 91.462 ± 0.003°
• γ: 108.35 ± 0.003°
• Cell volume: 1656.57 ± 0.1 ų
• Cell temperature: 10 ± 5 K
• Ambient diffraction temperature: 10 ± 5 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes