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Information card for entry 4324089
Preview
| Coordinates | 4324089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | lutidinium dodecahydro-closo-dodecaborate(2-) |
|---|---|
| Formula | C14 H32 B12 N2 |
| Calculated formula | C14 H32 B12 N2 |
| SMILES | [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%158[BH]369[BH]34%14[BH]461[BH]125[BH]%114([BH]7%10%121)[BH]%13%1536.c1(C)[nH+]c(C)ccc1.c1(cccc(C)[nH+]1)C |
| Title of publication | Real-Space Indicators for Chemical Bonding. Experimental and Theoretical Electron Density Studies of Four Deltahedral Boranes |
| Authors of publication | Stefan Mebs; Roman Kalinowski; Simon Grabowsky; Diana Förster; Rainer Kickbusch; Eugen Justus; Wolfgang Morgenroth; Carsten Paulmann; Peter Luger; Detlef Gabel; Dieter Lentz |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 90 - 103 |
| a | 9.92 ± 0.002 Å |
| b | 9.19 ± 0.002 Å |
| c | 11.841 ± 0.002 Å |
| α | 90° |
| β | 95.88 ± 0.03° |
| γ | 90° |
| Cell volume | 1073.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 all reflections | 0.069 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| RFsqd | 0.047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.594 |
| Diffraction radiation wavelength | 0.56 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179343 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/40. |
4324089.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324089.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4324089.cif |
| 24380 | 2011-08-23 | ../uploads/cif-deposit/cod/cif Adding structures of 4324089 via cif-deposit CGI script. |
4324089.cif |
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Users of the data should acknowledge the original authors of the
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