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Information card for entry 2233510
Preview
Coordinates | 2233510.cif |
---|---|
Structure factors | 2233510.hkl |
Original IUCr paper | HTML |
Chemical name | Tris(1,2-dimethoxyethane-κ^2^<i>O</i>,<i>O</i>')iodidocalcium iodide |
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Formula | C12 H30 Ca I2 O6 |
Calculated formula | C12 H30 Ca I2 O6 |
SMILES | [Ca]123(I)([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C.[I-] |
Title of publication | Tris(1,2-dimethoxyethane-κ^2^<i>O</i>,<i>O</i>')iodidocalcium iodide |
Authors of publication | Ou, Siou-Wei; Lu, Wei-Yi; Chen, Hsuan-Ying |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 2 |
Pages of publication | m172 |
a | 12.1503 ± 0.0006 Å |
b | 10.7767 ± 0.0005 Å |
c | 16.2295 ± 0.0008 Å |
α | 90° |
β | 99.514 ± 0.001° |
γ | 90° |
Cell volume | 2095.86 ± 0.18 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.017 |
Residual factor for significantly intense reflections | 0.0162 |
Weighted residual factors for significantly intense reflections | 0.043 |
Weighted residual factors for all reflections included in the refinement | 0.0434 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.193 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181257 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/35. |
2233510.cif 2233510.hkl |
176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233510.cif 2233510.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233510.cif 2233510.hkl |
88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233510.cif 2233510.hkl |
66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233510.cif 2233510.hkl |
38306 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233510 via cif-deposit CGI script. |
2233510.cif |
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Users of the data should acknowledge the original authors of the
structural data.