Information card for entry 7017355

Structure parameters

• Formula: C44 H47 N3 O2 P Re
• Calculated formula: C44 H47 N3 O2 P Re
• SMILES: [Re]12(=O)(C)N(c3c(cc(cc3C)C)C)Cc3[n]1c(ccc3)CN2c1c(cc(cc1C)C)C.P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and characterization of oxorhenium(v) diamido pyridine complexes that catalyze oxygen atom transfer reactions.
• Authors of publication: Lilly, Cassandra P.; Boyle, Paul D.; Ison, Elon A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 44
• Pages of publication: 11815 - 11821
• a: 8.5052 ± 0.0002 Å
• b: 14.6432 ± 0.0004 Å
• c: 16.3909 ± 0.0004 Å
• α: 111.471 ± 0.0014°
• β: 94.313 ± 0.0014°
• γ: 90.4943 ± 0.0013°
• Cell volume: 1892.9 ± 0.08 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No