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Information card for entry 1557771
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1557771.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C94 H100 Cl12 N12 O3 Pd6 |
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Calculated formula | C94 H100 Cl12 N12 O3 Pd6 |
SMILES | [Pd]1(Cl)(Cl)[NH]2c3ccccc3[NH]1Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C2.[Pd]1(Cl)(Cl)[NH]2c3ccccc3[NH]1Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C2.[C@H]12C(=CC[C@H](C1(C)C)C2)C.O.O.O |
Title of publication | Face-selective adsorption of a prochiral compound on the chiral pore-surface of a metal-macrocycle framework (MMF) directed towards stereoselective reactions. |
Authors of publication | Tashiro, Shohei; Umeki, Tsutomu; Kubota, Ryou; Shionoya, Mitsuhiko |
Journal of publication | Faraday discussions |
Year of publication | 2021 |
Journal volume | 225 |
Pages of publication | 197 - 209 |
a | 14.2257 ± 0.0003 Å |
b | 50.2552 ± 0.0009 Å |
c | 19.5481 ± 0.0004 Å |
α | 90° |
β | 91.9145 ± 0.0007° |
γ | 90° |
Cell volume | 13967.4 ± 0.5 Å3 |
Cell temperature | 103 K |
Ambient diffraction temperature | 103 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1503 |
Residual factor for significantly intense reflections | 0.087 |
Weighted residual factors for significantly intense reflections | 0.232 |
Weighted residual factors for all reflections included in the refinement | 0.2749 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1557771.html
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Users of the data should acknowledge the original authors of the
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