Information card for entry 7013433

Structure parameters

• Formula: C20 H19 Cl3 N2 O P Re S
• Calculated formula: C20 H19 Cl3 N2 O P Re S
• SMILES: [Re]1(Cl)(Cl)(Cl)([O]=P(C)(C)c2ccccc2)[n]2ccccc2c2sc3ccccc3[n]12
• Title of publication: Tertiary phosphine binding to pyridylazole chelated rhenium via substitution in phosphine oxide precursors: geometrical preference, twin isomerization and effects of diphosphine spacer length and metal oxidation state
• Authors of publication: Sengupta, Suman; Gangopadhyay, Jaydip; Chakravorty, Animesh
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 24
• Pages of publication: 4635
• a: 10.597 ± 0.002 Å
• b: 8.445 ± 0.002 Å
• c: 12.674 ± 0.003 Å
• α: 90°
• β: 96.2 ± 0.03°
• γ: 90°
• Cell volume: 1127.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.029
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for all reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.0694
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No