Information card for entry 7102113

Structure parameters

• Formula: C16 H14 Cl N5
• Calculated formula: C16 H14 Cl N5
• SMILES: [Cl-].n1cccc2NC([n+]3c(c12)c(N)ccc3)c1ncccc1
• Title of publication: Metal catalyzed rearrangement of a 2,2'-bipyridine Schiff-base ligand to a quaterpyridine-type complex.
• Authors of publication: Wang, Jian; Onions, Stuart; Pilkington, Melanie; Stoeckli-Evans, Helen; Halfpenny, Joan C; Wallis, John D
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 35
• Pages of publication: 3628 - 3630
• a: 12.9931 ± 0.0015 Å
• b: 12.4406 ± 0.0014 Å
• c: 9.528 ± 0.0011 Å
• α: 90°
• β: 109.248 ± 0.007°
• γ: 90°
• Cell volume: 1454 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No