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Information card for entry 4501620
Preview
| Coordinates | 4501620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H64 N16 O11 |
|---|---|
| Calculated formula | C64 H64 N16 O11 |
| SMILES | OC(=O)c1c(cc(c(c1)C(=O)[O-])C(=O)O)C(=O)[O-].N(Cc1nc2ccccc2[nH]1)(Cc1[nH]c2ccccc2[nH+]1)Cc1[nH]c2c(n1)cccc2.N(Cc1[nH]c2c(n1)cccc2)(Cc1[nH]c2ccccc2n1)Cc1[nH]c2c([nH+]1)cccc2.N(C=O)(C)C.O.O=CN(C)C |
| Title of publication | Multicomponent Hydrogen-Bonding Salts Constructed from Tris(2-benzimidazylmethyl)amine and Various Carboxylic Acids: Role of Benzimidazolium-Carboxylate Supramolecular Heterosynthons on Network Assembly |
| Authors of publication | Ji, Bao-Ming; Deng, Dong-Sheng; Ma, Ning; Miao, Shao-Bin; Yang, Xiao-Gang; Ji, Li-Guo; Du, Miao |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 7 |
| Pages of publication | 3060 |
| a | 10.623 ± 0.01 Å |
| b | 15.981 ± 0.015 Å |
| c | 18.56 ± 0.018 Å |
| α | 85.664 ± 0.019° |
| β | 83.485 ± 0.017° |
| γ | 84.97 ± 0.02° |
| Cell volume | 3112 ± 5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0932 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.1969 |
| Weighted residual factors for all reflections included in the refinement | 0.2209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4501620.cif |
| 179547 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/16. |
4501620.cif |
| 176810 | 2016-02-21 | cif/4 Fixing Z values and formulae |
4501620.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501620.cif |
| 35993 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501620 via cif-deposit CGI script. |
4501620.cif |
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Users of the data should acknowledge the original authors of the
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