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Information card for entry 2018547
Preview
Coordinates | 2018547.cif |
---|---|
Structure factors | 2018547.hkl |
Original IUCr paper | HTML |
Chemical name | Pentaguanidinium monohydrogendiphosphopentamolybdate(VI) 2.5-hydrate |
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Formula | C5 H36 Mo5 N15 O25.5 P2 |
Calculated formula | C5 H36 Mo5 N15 O25.5 P2 |
SMILES | C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.[Mo]123([O]4[Mo]5([O]1)([O]1[Mo]6(O5)(O[Mo]57([O]([Mo]([O]2P1(=[O]5)O)(O3)(O7)(=O)=O)P4(=O)O6)(=O)=O)(=O)=O)(=O)=O)(=O)=O.O.O.O |
Title of publication | Pentaguanidinium monohydrogendiphosphopentamolybdate(VI) 2.5-hydrate, (CH~6~N~3~)~5~[HP~2~Mo~5~O~23~]·2.5H~2~O: hydrogen bonding and π-stacking in guanidinium cations |
Authors of publication | Di Tondo, Pietro; Pritchard, Robin Gavin |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 7 |
Pages of publication | i50 - i52 |
a | 23.0859 ± 0.001 Å |
b | 19.2656 ± 0.0009 Å |
c | 15.7659 ± 0.0008 Å |
α | 90° |
β | 92.873 ± 0.004° |
γ | 90° |
Cell volume | 7003.3 ± 0.6 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 | 0.0834 |
Residual factor for significantly intense reflections | 0.0487 |
Weighted residual factors for all reflections included in the refinement | 0.1062 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/2018547.html
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