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Information card for entry 4506136
Preview
Coordinates | 4506136.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H36 I7 N2 O6 Rb |
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Calculated formula | C20 H36 I7 N2 O6 Rb |
Title of publication | Computational and Crystallographic Studies of Pseudo-Polyhalides |
Authors of publication | Walsh, Rosa D.; Smith, Jessica M.; Hanks, Timothy W.; Pennington, William T. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2012 |
Journal volume | 12 |
Journal issue | 6 |
Pages of publication | 2759 |
a | 9.7339 ± 0.001 Å |
b | 14.9557 ± 0.0004 Å |
c | 25.7708 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3751.6 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0932 |
Residual factor for significantly intense reflections | 0.0871 |
Weighted residual factors for significantly intense reflections | 0.1582 |
Weighted residual factors for all reflections included in the refinement | 0.1612 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.173 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179597 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/61. |
4506136.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506136.cif |
62143 | 2012-07-07 | cif/ Adding structures of 4506127, 4506128, 4506129, 4506130, 4506131, 4506132, 4506133, 4506134, 4506135, 4506136 via cif-deposit CGI script. |
4506136.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.