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Information card for entry 7243395
Preview
Coordinates | 7243395.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C43 H80 Cr K2 N6 O17 |
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Calculated formula | C43 H80 Cr K2 N6 O17 |
SMILES | [Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O].[K]1234567[O]8CC[O]1CC[N]16CC[O]5CC[O]3CC[N]7(CC[O]4CC[O]2CC1)CC8.[K]1234567[O]8CC[N]96CC[O]3CC[O]1CC[N]7(CC[O]2CC8)CC[O]5CC[O]4CC9.NCCN |
Title of publication | Electronic structures and properties of dianionic pentacarbonyls [TM(CO)5]2− (TM = Cr, Mo, W) |
Authors of publication | Pei, Gerui; Shu, Cong-Cong; Li, Mengyang; Sun, Zhong-Ming; Yang, Tao |
Journal of publication | Physical Chemistry Chemical Physics |
Year of publication | 2021 |
a | 10.9523 ± 0.0003 Å |
b | 11.63 ± 0.0004 Å |
c | 12.6749 ± 0.0004 Å |
α | 63.886 ± 0.003° |
β | 66.66 ± 0.003° |
γ | 86.853 ± 0.002° |
Cell volume | 1316.98 ± 0.09 Å3 |
Cell temperature | 99.99 ± 0.1 K |
Ambient diffraction temperature | 99.99 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0526 |
Residual factor for significantly intense reflections | 0.0465 |
Weighted residual factors for significantly intense reflections | 0.1313 |
Weighted residual factors for all reflections included in the refinement | 0.1362 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/7243395.html
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Users of the data should acknowledge the original authors of the
structural data.