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Information card for entry 4001169
Preview
| Coordinates | 4001169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | aobtc |
|---|---|
| Formula | C32 H46 N6 O13 |
| Calculated formula | C32 H46 N6 O13 |
| SMILES | OC(=O)c1cc(cc(c1)N(=N(c1cc(cc(c1)C(=O)O)C(=O)O)=O)=O)C(=O)O.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C |
| Title of publication | Metal−Organic Frameworks Based on Double-Bond-Coupled Di-Isophthalate Linkers with High Hydrogen and Methane Uptakes |
| Authors of publication | Wang, Xi-Sen; Ma, Shengqian; Rauch, Karsten; Simmons, Jason M.; Yuan, Daqiang; Wang, Xiaoping; Yildirim, Taner; Cole, William C.; López, Joseph J.; Meijere, Armin de; Zhou, Hong-Cai |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2008 |
| Journal volume | 20 |
| Journal issue | 9 |
| Pages of publication | 3145 |
| a | 6.289 ± 0.003 Å |
| b | 8.009 ± 0.003 Å |
| c | 18.625 ± 0.007 Å |
| α | 78.018 ± 0.008° |
| β | 88.648 ± 0.009° |
| γ | 89.537 ± 0.008° |
| Cell volume | 917.4 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1649 |
| Residual factor for significantly intense reflections | 0.0926 |
| Weighted residual factors for significantly intense reflections | 0.2617 |
| Weighted residual factors for all reflections included in the refinement | 0.2956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.459 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001169.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001169.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001169.cif |
| 41879 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4001169 via cif-deposit CGI script. |
4001169.cif |
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