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Information card for entry 4105949
Preview
Coordinates | 4105949.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | mj23ccd |
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Formula | C33 H34 B N7 Ni S2 |
Calculated formula | C33 H34 B N7 Ni S2 |
SMILES | [Ni]123([S]=C(S1)N(C)C)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]2c(cc1C)c1ccccc1)n1[n]3c(cc1C)c1ccccc1 |
Title of publication | Solid-State Spin Crossover of Ni(II) in a Bioinspired N3S2 Ligand Field |
Authors of publication | Huaibo Ma; Jeffrey L. Petersen; Victor G. Young; Gordon T. Yee; Michael P. Jensen |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 5644 - 5647 |
a | 12.004 ± 0.0012 Å |
b | 12.5359 ± 0.0012 Å |
c | 24.678 ± 0.002 Å |
α | 91.034 ± 0.001° |
β | 101.353 ± 0.001° |
γ | 116.788 ± 0.001° |
Cell volume | 3225.9 ± 0.5 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0525 |
Residual factor for significantly intense reflections | 0.0373 |
Weighted residual factors for significantly intense reflections | 0.0849 |
Weighted residual factors for all reflections included in the refinement | 0.0934 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4105949.html
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