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Information card for entry 1501721
Preview
Coordinates | 1501721.cif |
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Original paper (by DOI) | HTML |
Formula | C5 H10 N2 S2 |
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Calculated formula | C5 H10 N2 S2 |
SMILES | S1CN2CSCN(C1)C2 |
Title of publication | The "hockey sticks" effect revisited: the conformational and electronic properties of 3,7-dithia-1,5-diazabicyclo[3.3.1]nonane from the QTAIM perspective. |
Authors of publication | Bushmarinov, I. S.; Fedyanin, I. V.; Lyssenko, K. A.; Lapteva, V. L.; Pisarev, S. A.; Palyulin, V. A.; Zefirov, N. S.; Antipin, M. Yu |
Journal of publication | The journal of physical chemistry. A |
Year of publication | 2011 |
Journal volume | 115 |
Journal issue | 45 |
Pages of publication | 12738 - 12745 |
a | 10.3212 ± 0.0004 Å |
b | 8.8807 ± 0.0003 Å |
c | 7.5565 ± 0.0003 Å |
α | 90° |
β | 93.299 ± 0.002° |
γ | 90° |
Cell volume | 691.48 ± 0.04 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0405 |
Residual factor for significantly intense reflections | 0.0349 |
Weighted residual factors for significantly intense reflections | 0.0718 |
Weighted residual factors for all reflections included in the refinement | 0.0741 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
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/1501721.html
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Users of the data should acknowledge the original authors of the
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