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Information card for entry 4332612
Preview
Coordinates | 4332612.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H34 Mo8 N4 O27 |
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Calculated formula | C14 H34 Mo8 N4 O27 |
SMILES | C1C([NH3+])C2CC[NH+]1CC2.O=[Mo]123(=O)O[Mo]45([O]671[Mo]189(O[Mo]%10%11(=O)(=O)O[Mo]%12([O]41)([O]18%11[Mo]4(O%10)([O]([Mo]6(O3)(=O)(=O)[O]94)[Mo]71(O2)([O]5%12)=O)(=O)=O)(=O)=O)=O)(=O)=O.O.C1C(C2CC[NH+]1CC2)[NH3+] |
Title of publication | Directed Synthesis of Noncentrosymmetric Molybdates Using Composition Space Analysis |
Authors of publication | Veltman, Thomas R.; Stover, Adam K.; Narducci Sarjeant, Amy; Ok, Kang Min; Halasyamani, P. Shiv; Norquist, Alexander J. |
Journal of publication | Inorganic Chemistry |
Year of publication | 2006 |
Journal volume | 45 |
Journal issue | 14 |
Pages of publication | 5529 - 5537 |
a | 12.7611 ± 0.0008 Å |
b | 16.2554 ± 0.0012 Å |
c | 15.6322 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3242.7 ± 0.4 Å3 |
Cell temperature | 110 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 5 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0348 |
Residual factor for significantly intense reflections | 0.021 |
Weighted residual factors for all reflections | 0.044 |
Weighted residual factors for significantly intense reflections | 0.0426 |
Weighted residual factors for all reflections included in the refinement | 0.0426 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.8332 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.