Information card for entry 7202136

Structure parameters

• Formula: C42 H38 Cl6 N2 O4 Pd
• Calculated formula: C42 H38 Cl6 N2 O4 Pd
• SMILES: [Pd]1(Cl)([n]2ccc(cc2Oc2c3cccc2Cc2cccc(c2O)Cc2cccc(c2Oc2[n]1ccc(c2)C)Cc1cccc(c1O)C3)C)Cl.ClCCl.ClCCl
• Title of publication: Pyridoxycalix[4]arene palladium(II) complexes as tectons for self-inclusion polymers
• Authors of publication: Mastalerz, Michael; Rivera, Hebert Jesus Estevez; Hüggenberg, Wiebke; Merz, Klaus; Oppel, Iris M.; Dyker, Gerald
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1120
• a: 12.118 ± 0.003 Å
• b: 23.052 ± 0.007 Å
• c: 14.59 ± 0.004 Å
• α: 90°
• β: 94.792 ± 0.013°
• γ: 90°
• Cell volume: 4061.4 ± 1.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1401
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No