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Information card for entry 4103264
Preview
| Coordinates | 4103264.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H68 N12 O2 |
|---|---|
| Calculated formula | C76 H68 N12 O2 |
| SMILES | c1nccc(c1)C1=C(C(C(=C(c2ccncc2)N1)C#N)c1ccc(C2C(=C(c3ccncc3)NC(=C2C#N)c2ccncc2)C#N)cc1)C#N.N(C=O)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.N(C=O)(C)C.c1ccccc1.c1ccccc1 |
| Title of publication | Exceptional Thermal Stability in a Supramolecular Organic Framework: Porosity and Gas Storage |
| Authors of publication | Wenbin Yang; Alex Greenaway; Xiang Lin; Ryotaro Matsuda; Alexander J. Blake; Claire Wilson; William Lewis; Peter Hubberstey; Susumu Kitagawa; Neil R. Champness; Martin Schröder |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 14457 - 14469 |
| a | 8.3803 ± 0.0009 Å |
| b | 12.1013 ± 0.0012 Å |
| c | 16.1017 ± 0.0016 Å |
| α | 87.352 ± 0.002° |
| β | 88.209 ± 0.002° |
| γ | 79.709 ± 0.002° |
| Cell volume | 1604.5 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0634 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178778 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/32. |
4103264.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103264.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103264.cif |
| 26245 | 2011-09-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4103264 via cif-deposit CGI script. |
4103264.cif |
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Users of the data should acknowledge the original authors of the
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