Information card for entry 7016287

Structure parameters

• Formula: C29 H31 Br N5 O3 Re
• Calculated formula: C29 H31 Br N5 O3 Re
• SMILES: [Re]1(Br)([n]2n(ccc2C(C)C)c2cc(ccc2[NH]1c1c(n2nc(cc2)C(C)C)cc(cc1)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: 13.1679 ± 0.0002 Å
• b: 13.4486 ± 0.0002 Å
• c: 16.2017 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2869.16 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.017
• Residual factor for significantly intense reflections: 0.0168
• Weighted residual factors for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No