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Information card for entry 7055695
Preview
Coordinates | 7055695.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H72 Cl4 Mo3 N6 O3 S4 |
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Calculated formula | C54 H72 Cl4 Mo3 N6 O3 S4 |
SMILES | c12[n](ccc(c1)C(C)(C)C)[Mo]1345([S]6[Mo]784(S1)([n]1c(cc(cc1)C(C)(C)C)c1cc(cc[n]81)C(C)(C)C)(S[Mo]1567([n]4c(cc(cc4)C(C)(C)C)c4cc(cc[n]14)C(C)(C)C)(S3)Cl)Cl)(Cl)[n]1c2cc(cc1)C(C)(C)C.[Cl-].O.O.O |
Title of publication | Cycloaddition of alkynes to diimino Mo3S4cubane-type clusters: a combined experimental and theoretical approach |
Authors of publication | Pino-Chamorro, Jose A.; Laricheva, Yuliya A.; Guillamón, Eva; Fernández-Trujillo, M. Jesús; Bustelo, Emilio; Gushchin, Artem L.; Shmelev, Nikita Y.; Abramov, Pavel A.; Sokolov, Maxim N.; Llusar, Rosa; Basallote, Manuel G.; Algarra, Andrés G. |
Journal of publication | New J. Chem. |
Year of publication | 2016 |
Journal volume | 40 |
Journal issue | 9 |
Pages of publication | 7872 |
a | 24.7459 ± 0.0002 Å |
b | 24.7459 ± 0.0002 Å |
c | 24.7459 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 15153.4 ± 0.2 Å3 |
Cell temperature | 200 ± 0.14 K |
Ambient diffraction temperature | 200 ± 0.14 K |
Number of distinct elements | 7 |
Space group number | 205 |
Hermann-Mauguin space group symbol | P a -3 |
Hall space group symbol | -P 2ac 2ab 3 |
Residual factor for all reflections | 0.1003 |
Residual factor for significantly intense reflections | 0.0625 |
Weighted residual factors for significantly intense reflections | 0.1487 |
Weighted residual factors for all reflections included in the refinement | 0.1741 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
Diffraction radiation wavelength | 1.5418 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/7055695.html
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