Information card for entry 7044989

Structure parameters

• Formula: C36 H52 N3 P2 Re
• Calculated formula: C36 H52 N3 P2 Re
• SMILES: [Re]12([P](C(C)C)(C(C)C)c3c(N2c2ccc(C)cc2[P]1(C(C)C)C(C)C)ccc(C)c3)(#N)(C#[N]c1c(C)cccc1C)C
• Title of publication: High-valent nitridorhenium(v) complexes containing PNP ligands: implications of ligand flexibility.
• Authors of publication: Lambic, Nikola S.; Sommer, Roger D.; Ison, Elon A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 3
• Pages of publication: 758 - 768
• a: 13.7663 ± 0.0005 Å
• b: 14.165 ± 0.0004 Å
• c: 35.8694 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6994.5 ± 0.4 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101.6 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No