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Information card for entry 2108120
Preview
Coordinates | 2108120.cif |
---|---|
Structure factors | 2108120.hkl |
Original IUCr paper | HTML |
Formula | C4 H14 N2 O3 S2 |
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Calculated formula | C4 H14 N2 O3 S2 |
SMILES | C(C[NH3+])CC[NH3+].O=S([O-])([O-])=S |
Title of publication | Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates |
Authors of publication | Brozdowska, Agnieszka; Chojnacki, Jarosław |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | 3 |
Pages of publication | 507 - 518 |
a | 6.0538 ± 0.0005 Å |
b | 8.5273 ± 0.0006 Å |
c | 9.3869 ± 0.0008 Å |
α | 73.623 ± 0.007° |
β | 82.681 ± 0.007° |
γ | 84.207 ± 0.007° |
Cell volume | 460.05 ± 0.07 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 | 0.0725 |
Residual factor for significantly intense reflections | 0.0529 |
Weighted residual factors for significantly intense reflections | 0.114 |
Weighted residual factors for all reflections included in the refinement | 0.1335 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
199062 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108117, 2108118, 2108119, 2108120, 2108121, 2108122 via cif-deposit CGI script. |
2108120.cif 2108120.hkl |
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Users of the data should acknowledge the original authors of the
structural data.