Information card for entry 4338406

Structure parameters

• Formula: C21 H22 Cl2 N4 O2
• Calculated formula: C21 H22 Cl2 N4 O2
• SMILES: C1=C(C([O-])=CC(=O)C1=[NH+]CCc1ccccn1)NCCc1ccccn1.C(Cl)Cl
• Title of publication: Reversible switching of the coordination modes of a pyridine-functionalized quinonoid zwitterion; its di- and tetranuclear palladium complexes.
• Authors of publication: Ghisolfi, Alessio; Waldvogel, Audrey; Routaboul, Lucie; Braunstein, Pierre
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 5515 - 5526
• a: 31.2959 ± 0.0011 Å
• b: 4.5131 ± 0.0001 Å
• c: 14.7136 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2078.17 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No