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Information card for entry 7054671
Preview
Coordinates | 7054671.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H19 Mo N3 O3 S2 |
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Calculated formula | C21 H19 Mo N3 O3 S2 |
SMILES | c12ccccc1C(C)=[N]1N=C(S[Mo]1([n]1ccccc1)(=O)(=O)O2)SCc1ccccc1 |
Title of publication | Lewis base controlled supramolecular architectures via non-covalent interactions of dioxomolybdenum(vi) complexes with an ONS donor ligand: DFT calculations and biological study |
Authors of publication | Biswal, Debanjana; Pramanik, Nikhil Ranjan; Chakrabarti, Syamal; Chakraborty, Nirmalya; Acharya, Krishnendu; Mandal, Sudhanshu Sekhar; Ghosh, Saktiprosad; Drew, Michael G. B.; Mondal, Tapan Kumar; Biswas, Sujan |
Journal of publication | New J. Chem. |
Year of publication | 2015 |
Journal volume | 39 |
Journal issue | 4 |
Pages of publication | 2778 |
a | 11.2231 ± 0.0005 Å |
b | 14.2627 ± 0.0007 Å |
c | 14.4636 ± 0.0007 Å |
α | 103.729 ± 0.004° |
β | 97.022 ± 0.004° |
γ | 106.223 ± 0.004° |
Cell volume | 2114.93 ± 0.19 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0459 |
Residual factor for significantly intense reflections | 0.0349 |
Weighted residual factors for significantly intense reflections | 0.0785 |
Weighted residual factors for all reflections included in the refinement | 0.0848 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180100 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/46. |
7054671.cif |
135066 | 2015-04-06 | cif/ Updating files of 7054666, 7054667, 7054668, 7054669, 7054670, 7054671 Original log message: Adding full bibliography for 7054666--7054671.cif. |
7054671.cif |
131624 | 2015-02-10 | cif/ Adding structures of 7054666, 7054667, 7054668, 7054669, 7054670, 7054671 via cif-deposit CGI script. |
7054671.cif |
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