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Information card for entry 4345773
Preview
Coordinates | 4345773.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | B12 F12 H8 Na2 O4 |
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Calculated formula | B12 F12 H8 Na2 O4 |
SMILES | [B]1234([B]567([B]891([B]1%102([B]2%11%12([B]%13%14%15([B]%16%172([B]5%13([B]36%14(F)[B]41%11%15F)(F)[B]78%16([B]9%10%12%17F)F)F)F)F)F)F)F)F.[Na+].O.O.[Na+].O.O |
Title of publication | Comparison of the Coordination of B12F12(2-), B12Cl12(2-), and B12H12(2-) to Na(+) in the Solid State: Crystal Structures and Thermal Behavior of Na2(B12F12), Na2(H2O)4(B12F12), Na2(B12Cl12), and Na2(H2O)6(B12Cl12). |
Authors of publication | Bukovsky, Eric V.; Peryshkov, Dmitry V.; Wu, Hui; Zhou, Wei; Tang, Wan Si; Jones, W. Matthew; Stavila, Vitalie; Udovic, Terrence J.; Strauss, Steven H. |
Journal of publication | Inorganic chemistry |
Year of publication | 2017 |
Journal volume | 56 |
Journal issue | 8 |
Pages of publication | 4369 - 4379 |
a | 10.6491 ± 0.001 Å |
b | 10.8501 ± 0.001 Å |
c | 13.8432 ± 0.0011 Å |
α | 96.813 ± 0.003° |
β | 96.479 ± 0.003° |
γ | 91.347 ± 0.004° |
Cell volume | 1577 ± 0.2 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.13 |
Residual factor for significantly intense reflections | 0.0664 |
Weighted residual factors for significantly intense reflections | 0.179 |
Weighted residual factors for all reflections included in the refinement | 0.2113 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4345773.html
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