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Information card for entry 2021216
Preview
Coordinates | 2021216.cif |
---|---|
Structure factors | 2021216.hkl |
Original IUCr paper | HTML |
Formula | C30 H49 As2 Mo6 N5 O30 |
---|---|
Calculated formula | C30 H49 As2 Mo6 N5 O30 |
SMILES | [Mo]123(O[Mo]45(O[Mo]67(O[Mo]89(O[Mo]%10(O[Mo]([OH2]1)(O2)([O]3[As]([O]46)([O]8%10)=O)(=O)=O)([O]=[As](O5)([O]79)O)(=O)=O)(=O)=O)(=O)=O)(=O)=O)(=O)=O.O.O.O.[NH3+]c1ccccc1.[NH3+]c1ccccc1.[NH3+]c1ccccc1.[NH3+]c1ccccc1.[NH3+]c1ccccc1 |
Title of publication | The new heteropolyoxometalate compound (C~6~H~8~N)~5~[HAs~2~Mo~6~O~26~(H~2~O)]·3H~2~O: crystal structure and Hirshfeld surface analysis |
Authors of publication | Harchani, Ali; Trzybiński, Damian; Pawledzio, Sylwia; Woźniak, Krzysztof; Haddad, Amor |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 10 |
Pages of publication | 1088 - 1093 |
a | 14.1301 ± 0.0002 Å |
b | 15.4385 ± 0.0002 Å |
c | 23.1563 ± 0.0004 Å |
α | 90° |
β | 98.9698 ± 0.0015° |
γ | 90° |
Cell volume | 4989.71 ± 0.13 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0741 |
Residual factor for significantly intense reflections | 0.0435 |
Weighted residual factors for significantly intense reflections | 0.0716 |
Weighted residual factors for all reflections included in the refinement | 0.0795 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.56087 Å |
Diffraction radiation type | AgKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2021216.html
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Users of the data should acknowledge the original authors of the
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