Information card for entry 4342696

Structure parameters

• Formula: C49 H84 Cl4 N12 O28 P4 Pd12
• Calculated formula: C49 H84 Cl4 N12 O28 P4 Pd12
• SMILES: [Pd]123[O]=C4C(O1)=[O][Pd]1(O4)[N]4(C(C)C)[Pd]56[O]=C7C(O5)=[O][Pd]5(O7)[N]7(C(C)C)[Pd]89[O]=C%10C(O8)=[O][Pd]8(O%10)[N]%10(C(C)C)[Pd]%11([N]2(C(C)C)P%10(=O)[N]38C(C)C)[O]=C2C(O%11)=[O][Pd]3(O2)[N]2(C(C)C)[Pd]8([O]=C%10C(=[O][Pd]%11(O%10)[N]9(C(C)C)P7(=O)[N]5%11C(C)C)O8)[N]5(C(C)C)[Pd]7([O]=C8C(O7)=[O][Pd]7(O8)[N]1(C(C)C)P4(=O)[N]67C(C)C)[N]3(C(C)C)P25=O.C(Cl)(Cl)(Cl)Cl
• Title of publication: A Neutral Cluster Cage with a Tetrahedral [Pd12IIL6] Framework: Crystal Structures and Host–Guest Studies
• Authors of publication: Gupta, Arvind K.; Yadav, Ashok; Srivastava, Anant Kumar; Ramya, Kormathmadam Raghupathy; Paithankar, Harshad; Nandi, Shyamapada; Chugh, Jeetender; Boomishankar, Ramamoorthy
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Pages of publication: 150317143949001
• a: 18.0511 ± 0.0004 Å
• b: 23.8322 ± 0.0006 Å
• c: 29.9204 ± 0.0007 Å
• α: 90°
• β: 107.459 ± 0.0011°
• γ: 90°
• Cell volume: 12278.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No