Information card for entry 4505731

Structure parameters

• Formula: C51 H43 K4 N5 O15 Pd
• Calculated formula: C48 H36 K4 N4 O14 Pd
• SMILES: C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Pd]([n]45)(n23)n67)c1ccc(C(=O)[O-])cc1)c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-].[K+].[K+].O.O.O.[K+].[K+].O.O.O
• Title of publication: Crystal Engineering of “Porphyrin Sieves” Based on Coordination Polymers of Pd- and Pt-tetra(4-carboxyphenyl)porphyrin
• Authors of publication: Shmilovits, Michaela; Diskin-Posner, Yael; Vinodu, Mikki; Goldberg, Israel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 855
• a: 26.021 ± 0.0004 Å
• b: 25.774 ± 0.0004 Å
• c: 8.346 ± 0.0001 Å
• α: 90°
• β: 98.301 ± 0.0008°
• γ: 90°
• Cell volume: 5538.73 ± 0.14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0944
• 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: No