Information card for entry 7106126

Structure parameters

• Formula: C14 H17 Cl N2 O Pd
• Calculated formula: C14 H17 Cl N2 O Pd
• SMILES: [Pd]1(Cl)([NH2]C(C)c2c1cc(OC)cc2)[n]1ccccc1
• Title of publication: One of the most complex “small molecule structures” ever reported: 16 independent molecules in the asymmetric unit for an ortho-palladated primary amine
• Authors of publication: Beatrice Braun Irmgard Kalf Ulli Englert
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3846
• a: 19.2521 ± 0.0011 Å
• b: 35.962 ± 0.002 Å
• c: 18.2585 ± 0.001 Å
• α: 90°
• β: 109.193 ± 0.002°
• γ: 90°
• Cell volume: 11938.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No