Information card for entry 7016290

Structure parameters

• Formula: C25 H22 N5 O3 Re
• Calculated formula: C25 H22 N5 O3 Re
• SMILES: [Re]12([n]3n(ccc3C)c3cc(ccc3N2c2c(n3[n]1c(cc3)C)cc(cc2)C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Using sterics to promote reactivity in fac-Re(CO)(3) complexes of some 'non-innocent' NNN-pincer ligands.
• Authors of publication: Wanniarachchi, Sarath; Liddle, Brendan J.; Toussaint, John; Lindeman, Sergey V.; Bennett, Brian; Gardinier, James R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 35
• Pages of publication: 8776 - 8787
• a: 30.8054 ± 0.0004 Å
• b: 11.4882 ± 0.0002 Å
• c: 13.4222 ± 0.0002 Å
• α: 90°
• β: 94.773 ± 0.001°
• γ: 90°
• Cell volume: 4733.63 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No