Information card for entry 7007825

Structure parameters

• Formula: C36 H45 B N5 O2 Re
• Calculated formula: C36 H45 B N5 O2 Re
• SMILES: [Re]123(=O)(OC)[n]4n(CCN1CC[NH]2CC[NH2]3)c(C)cc4C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Rhenium(V) oxocomplexes with novel pyrazolyl-based N4- and N3S-donor chelators.
• Authors of publication: Moura, Carolina; Vítor, Rute F; Maria, Leonor; Paulo, António; Santos, Isabel C.; Santos, Isabel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 47
• Pages of publication: 5630 - 5640
• a: 12.101 ± 0.002 Å
• b: 14.3993 ± 0.0015 Å
• c: 19.975 ± 0.002 Å
• α: 90°
• β: 96.285 ± 0.013°
• γ: 90°
• Cell volume: 3459.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1474
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No