Information card for entry 2226784

Structure parameters

• Chemical name: [<i>rac</i>-2-(1-Aminoethyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>](ethylendiamine- κ^2^<i>N</i>,<i>N</i>')palladium(II) 3-methylbenzoate monohydrate
• Formula: C18 H27 N3 O3 Pd
• Calculated formula: C18 H27 N3 O3 Pd
• SMILES: [Pd]12([NH2]CC[NH2]1)[NH2]C(c1c2cccc1)C.[O-]C(=O)c1cc(ccc1)C.O
• Title of publication: [<i>rac</i>-2-(1-Aminoethyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>](ethylendiamine-κ^2^<i>N</i>,<i>N</i>')palladium(II) 3-methylbenzoate monohydrate
• Authors of publication: Şerb, Mihaela-Diana; Kalf, Irmgard; Englert, Ulli
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m976
• a: 7.4787 ± 0.0004 Å
• b: 10.7659 ± 0.0006 Å
• c: 12.8385 ± 0.0007 Å
• α: 86.1515 ± 0.001°
• β: 77.3669 ± 0.0009°
• γ: 72.5557 ± 0.0009°
• Cell volume: 962.27 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes