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Information card for entry 2235814
Preview
| Coordinates | 2235814.cif |
|---|---|
| Structure factors | 2235814.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaqua[μ-11,23-di-<i>tert</i>-butyl-3,7,15,19-tetraazatricyclo[19.3.1.1^9,13^]tetracosa-1(25),2,6,9,11,13(26),14,19,21,23-dodecaene-25,26-diolato-κ^4^<i>N</i>^3^<i>,N</i>^7^,<i>O</i>^25^,<i>O</i>^26^:κ^4^<i>N</i>^15^,<i>N</i>^19^,<i>O</i>^25^,<i>O</i>^26^]dicopper(II) bis(perchlorate) |
|---|---|
| Formula | C30 H42 Cl2 Cu2 N4 O12 |
| Calculated formula | C30 H42 Cl2 Cu2 N4 O12 |
| Title of publication | Diaqua[μ-11,23-di-<i>tert</i>-butyl-3,7,15,19-tetraazatricyclo[19.3.1.1^9,13^]tetracosa-1(25),2,6,9,11,13(26),14,19,21,23-dodecaene-25,26-diolato-κ^4^<i>N</i>^3^,<i>N</i>^7^,<i>O</i>^25^,<i>O</i>^26^:κ^4^<i>N</i>^15^,<i>N</i>^19^,<i>O</i>^25^,<i>O</i>^26^]dicopper(II) bis(perchlorate) |
| Authors of publication | Xu, Qiang; Wang, Zhaodong; He, Jiahong; Song, Zhongrong; Chen, Fengming; Meng, Jiangping; Hu, Chengbo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1060 - m1061 |
| a | 18.9013 ± 0.0004 Å |
| b | 18.9013 ± 0.0004 Å |
| c | 9.9174 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3543.08 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 114 |
| Hermann-Mauguin space group symbol | P -4 21 c |
| Hall space group symbol | P -4 2n |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235814.cif 2235814.hkl |
| 181280 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/58. |
2235814.cif 2235814.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2235814.cif 2235814.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235814.cif 2235814.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235814.cif 2235814.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235814.cif 2235814.hkl |
| 65843 | 2012-09-06 | cif/ Adding structures of 2235814 via cif-deposit CGI script. |
2235814.cif |
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