Information card for entry 7023893

Structure parameters

• Formula: C21 H18 Cl N2 O11 Re
• Calculated formula: C21 H18 Cl N2 O11 Re
• SMILES: [Re](Cl)([n]1cc(cc(c1)C(=O)OC)C(=O)OC)([n]1cc(C(=O)OC)cc(c1)C(=O)OC)(C#[O])(C#[O])C#[O]
• Title of publication: Ternary self-assemblies in water: forming a pentanuclear ReLn4 assembly by association of binuclear lanthanide binding pockets with fac-Re(CO)3(dinicotinate)2Cl.
• Authors of publication: Hill, Leila R.; Blackburn, Octavia A.; Jones, Michael W.; Tropiano, Manuel; Sørensen, Thomas Just; Faulkner, Stephen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 46
• Pages of publication: 16255 - 16258
• a: 10.55 ± 0.0002 Å
• b: 10.7458 ± 0.0002 Å
• c: 11.6084 ± 0.0002 Å
• α: 85.1863 ± 0.0009°
• β: 87.7739 ± 0.0009°
• γ: 65.2832 ± 0.0008°
• Cell volume: 1191.23 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.079
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections: 0.2104
• Weighted residual factors for significantly intense reflections: 0.2078
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No