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Information card for entry 4317231
Preview
| Coordinates | 4317231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H60 B30 O |
|---|---|
| Calculated formula | C36 H60 B30 O |
| SMILES | O=C(C)C.c1c([C]2345[C]678(Cc9ccccc9)[BH]9%103[BH]3%116[BH]6%128[BH]8%13%14[BH]%152([BH]4768)[BH]24%14[BH]3%12%13[BH]9%112[BH]5%10%154)cc([C]2345[C]678(Cc9ccccc9)[BH]9%10%11[BH]%12%136[BH]6%14%15[BH]%169%12[BH]9%12%11[BH]%112([BH]36([BH]47%13%14)[BH]%15%16%12%11)[BH]58%109)cc1[C]1234[C]567(Cc8ccccc8)[BH]89%10[BH]%11%126[BH]6%13%14[BH]%152([BH]2%161[BH]478[BH]1%102[BH]9%12%13[BH]%14%15%161)[BH]35%116 |
| Title of publication | Conformational Control of Benzyl-o-carboranylbenzene Derivatives and Molecular Encapsulation of Acetone in the Dynamically Formed Space of 1,3,5-Tris(2-benzyl-o-carboran-1-yl)benzene |
| Authors of publication | Chalermkiat Songkram; Kiminori Ohta; Kentaro Yamaguchi; Fabio Pichierri; Yasuyuki Endo |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 11174 - 11183 |
| a | 12.051 ± 0.002 Å |
| b | 20.659 ± 0.004 Å |
| c | 19.909 ± 0.004 Å |
| α | 90° |
| β | 90.598 ± 0.003° |
| γ | 90° |
| Cell volume | 4956.3 ± 1.6 Å3 |
| Cell temperature | 103.2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for all reflections included in the refinement | 0.0493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4317231.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4317231.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317231.cif |
| 10743 | 2011-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4317231 via cif-deposit CGI script. |
4317231.cif |
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Users of the data should acknowledge the original authors of the
structural data.