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Information card for entry 4064553
Preview
| Coordinates | 4064553.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H91 Bi8 Cl19 O2 |
|---|---|
| Calculated formula | C58 H91 Bi8 Cl19 O2 |
| SMILES | [Bi]12345678([Cl]9[Bi]%10%11%12%13%14%15([Cl]%16%174[Bi]4%18%19%20%219([Cl]1[Bi]19%22%23%24%16([Cl]2)([Cl]([Bi]2%16%25%26%17([Cl]3)([Cl]%11)[c]3([c]2([c]%16([c]%25([c]%263C)C)C)C)C)[Bi]([Cl]41)(Cl)(Cl)Cl)[c]1([c]%24([c]%23([c]%22([c]91C)C)C)C)C)([Cl]%10)[c]1([c]%18([c]%19([c]%20([c]%211C)C)C)C)C)[c]1([c]%12([c]%13([c]%14([c]%151C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.[Bi]([Cl][Bi](Cl)(Cl)(Cl)[O]1CCCC1)(Cl)(Cl)(Cl)[O]1CCCC1 |
| Title of publication | Molecular Assemblies Based on Cp*BiX2Units (X = Cl, Br, I): An Experimental and Computational Study |
| Authors of publication | Monakhov, Kirill Yu.; Zessin, Thomas; Linti, Gerald |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 10 |
| Pages of publication | 2844 |
| a | 26.092 ± 0.005 Å |
| b | 12.313 ± 0.003 Å |
| c | 28.282 ± 0.006 Å |
| α | 90° |
| β | 91.95 ± 0.03° |
| γ | 90° |
| Cell volume | 9081 ± 3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0738 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1459 |
| Weighted residual factors for all reflections included in the refinement | 0.1511 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178539 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/45. |
4064553.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064553.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064553.cif |
| 32943 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064553, 4064554, 4064555, 4064556 via cif-deposit CGI script. |
4064553.cif |
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Users of the data should acknowledge the original authors of the
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