Information card for entry 7062814

Structure parameters

• Formula: C54.6 H42.9 Cl2 F5 N3 Pd
• Calculated formula: C52 H37 Cl F5 N3 Pd
• SMILES: [Pd]12(Cl)n3c4ccc3=C(c3c2c(c2[n]1c(ccc2)c1cc(ccc1)C(=c1[nH]c(cc1)=C4c1c(F)c(F)c(F)c(F)c1F)c1c(C)cc(cc1C)C)ccc3)c1c(cc(cc1C)C)C
• Title of publication: Unveiling protonated form of 2,6-di-m-phenylpyridine embedded isosmaragdyrin analogue and its organo-Pd(ii) complex
• Authors of publication: Pradhan, Sourav Ranjan; Murugavel, M.; Chitranshi, Sangya; Kim, Gakhyun; Kim, Dongho; Das, Mainak; Srinivasan, A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 43
• Pages of publication: 19987 - 19992
• a: 12.7701 ± 0.0002 Å
• b: 13.7846 ± 0.0002 Å
• c: 14.2357 ± 0.0002 Å
• α: 92.442 ± 0.001°
• β: 111.581 ± 0.002°
• γ: 102.638 ± 0.002°
• Cell volume: 2252.78 ± 0.07 ų
• Cell temperature: 112.6 ± 0.5 K
• Ambient diffraction temperature: 112.6 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2425
• Weighted residual factors for all reflections included in the refinement: 0.2454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No