Information card for entry 4341487

Structure parameters

• Formula: C39 H30 N4 O Pd
• Calculated formula: C39 H30 N4 O Pd
• SMILES: [Pd]123n4c5ccc4c4[n]1c(cc4)=C(c1ccc(cc1)C)c1oc(cc1)C(c1ccc(cc1)C)=c1[n]2c(cc1)c1n3c(cc1)C5(C)C
• Title of publication: Synthesis, Structure, and Catalytic Activity of Pd(II) Complex of Calixoxasmaragdyrin.
• Authors of publication: Chatterjee, Tamal; Ravikanth, Mangalampalli
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10520 - 10526
• a: 11.352 ± 0.004 Å
• b: 10.914 ± 0.004 Å
• c: 24.893 ± 0.009 Å
• α: 90°
• β: 90.047 ± 0.005°
• γ: 90°
• Cell volume: 3084.1 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0831
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No