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Information card for entry 7221749
Preview
Coordinates | 7221749.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H17 I3 N4 O4 S |
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Calculated formula | C12 H17 I3 N4 O4 S |
SMILES | [I-](I)I.S(=O)(=O)(N=c1[nH]cccn1)c1ccc([NH3+])cc1.OCCO |
Title of publication | Synthesis of tetrahalide dianions directed by crystal engineering |
Authors of publication | Pan, F.; Puttreddy, R.; Rissanen, K.; Englert, U. |
Journal of publication | CrystEngComm |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 35 |
Pages of publication | 6641 |
a | 8.0577 ± 0.0009 Å |
b | 10.8694 ± 0.0012 Å |
c | 11.7471 ± 0.0013 Å |
α | 84.291 ± 0.002° |
β | 74.23 ± 0.002° |
γ | 85.792 ± 0.002° |
Cell volume | 984.05 ± 0.19 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.036 |
Residual factor for significantly intense reflections | 0.0312 |
Weighted residual factors for significantly intense reflections | 0.0754 |
Weighted residual factors for all reflections included in the refinement | 0.0788 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
171030 (current) | 2015-12-09 | cif/ Updating files of 7221744, 7221745, 7221746, 7221747, 7221748, 7221749, 7221750 Original log message: Adding full bibliography for 7221744--7221750.cif. |
7221749.cif |
153325 | 2015-08-11 | cif/ Adding structures of 7221744, 7221745, 7221746, 7221747, 7221748, 7221749, 7221750 via cif-deposit CGI script. |
7221749.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.