Information card for entry 7154761

Structure parameters

• Formula: C22 H29 Br0.68 Cl0.32 N2 O4 S2
• Calculated formula: C22 H29 Br0.682 Cl0.319 N2 O4 S2
• Title of publication: Synthesis and characterisation of a mesocyclic tripodal triamine ligand.
• Authors of publication: Ure, Andrew D.; Lázaro, Isabel Abánades; Cotter, Michelle; McDonald, Aidan R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 483 - 494
• a: 10.9261 ± 0.0005 Å
• b: 12.7024 ± 0.0005 Å
• c: 17.0382 ± 0.0007 Å
• α: 90°
• β: 96.0531 ± 0.0013°
• γ: 90°
• Cell volume: 2351.51 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No