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Information card for entry 4342696
Preview
Coordinates | 4342696.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C49 H84 Cl4 N12 O28 P4 Pd12 |
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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 Å3 |
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 |
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