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Information card for entry 7227829
Preview
Coordinates | 7227829.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H53 Mo7 N6 O35.5 |
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Calculated formula | C18 H26 Mo7 N6 O35.5 |
SMILES | c1(ccccn1)C[NH3+].c1(c[c]ccn1)C[NH3+].c1(ccccn1)C[NH3+].O.O.O.O.O.O.O.O.O.O.O.O.O=[Mo]12345(=O)[O]67[Mo]89%10(O1)[O]1[Mo]%11(O[Mo]571(O3)(=O)=O)(=O)(=O)[O]18[Mo]35(=O)(O[Mo]15(O%11)(=O)(=O)O9)(=O)O[Mo]46(=O)(O2)([O]%103)[O] |
Title of publication | Structure directing role of amines and water molecules in the self-assembly of polyoxomolybdates |
Authors of publication | Jassal, Amanpreet Kaur; Rana, Love Karan; Hundal, Geeta |
Journal of publication | CrystEngComm |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 15 |
Pages of publication | 2021 |
a | 27.592 ± 0.0009 Å |
b | 20.794 ± 0.0006 Å |
c | 16.12 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 9248.8 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.051 |
Residual factor for significantly intense reflections | 0.0434 |
Weighted residual factors for significantly intense reflections | 0.1053 |
Weighted residual factors for all reflections included in the refinement | 0.11 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
276339 (current) | 2022-06-28 | cif/7/22/78/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entries 7227826-7227830. |
7227829.cif |
203412 | 2017-11-21 | cif/7 Fixing Z values and formulae accordingly. |
7227829.cif |
196388 | 2017-05-06 | cif/ Updating files of 7227825, 7227826, 7227827, 7227828, 7227829, 7227830 Original log message: Adding full bibliography for 7227825--7227830.cif. |
7227829.cif |
194142 | 2017-03-10 | cif/ Adding structures of 7227825, 7227826, 7227827, 7227828, 7227829, 7227830 via cif-deposit CGI script. |
7227829.cif |
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Users of the data should acknowledge the original authors of the
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