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Information card for entry 7056346
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Coordinates | 7056346.cif |
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Original paper (by DOI) | HTML |
Common name | S116 |
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Formula | C22 H27 Cl3 Mn N2 O7 |
Calculated formula | C22 H27 Cl3 Mn N2 O7 |
Title of publication | The importance of unconventional C‒H•••π(SCN) interactions in stabilizing the unexpected syn/anti arrangement of pendant alkoxy side arms in two manganese(IV) Schiff base complexes: Exploration of catechol oxidase and phenoxazinone synthase like activities |
Authors of publication | Chattopadhyay, Shouvik; Sarkar, Nandita; Harms, Klaus; Frontera, Antonio |
Journal of publication | New J. Chem. |
Year of publication | 2017 |
a | 6.9737 ± 0.0005 Å |
b | 10.1021 ± 0.0007 Å |
c | 10.3328 ± 0.0007 Å |
α | 66.047 ± 0.002° |
β | 73.622 ± 0.002° |
γ | 73.682 ± 0.002° |
Cell volume | 626.64 ± 0.08 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 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 | 0.058 |
Residual factor for significantly intense reflections | 0.0556 |
Weighted residual factors for significantly intense reflections | 0.1355 |
Weighted residual factors for all reflections included in the refinement | 0.1363 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.429 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
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198066 (current) | 2017-06-22 | cif/ Adding structures of 7056346, 7056347 via cif-deposit CGI script. |
7056346.cif |
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Users of the data should acknowledge the original authors of the
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