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Information card for entry 2228396
Preview
| Coordinates | 2228396.cif |
|---|---|
| Structure factors | 2228396.hkl |
| Original IUCr paper | HTML |
| Common name | [1,9-Dicarbonyl-2,8-dioxo-5-(4-methyl)phenyl-N[9]ester]ferrocenophane |
|---|---|
| Chemical name | 6-(4-Methylphenyl)-2,10-dioxo-3,9-dioxa-6-aza-1(1,1')-ferrocenacyclodecaphane |
| Formula | C23 H23 Fe N O4 |
| Calculated formula | C23 H23 Fe N O4 |
| SMILES | [Fe]123456789[c]%10(C(=O)OCCN(c%11ccc(C)cc%11)CCOC(=O)[c]%115[cH]6[cH]7[cH]8[cH]9%11)[cH]1[cH]2[cH]3[cH]4%10 |
| Title of publication | 6-(4-Methylphenyl)-2,10-dioxo-3,9-dioxa-6-aza-1(1,1')-ferrocenacyclodecaphane |
| Authors of publication | Leng, Xin; Yang, Bingqin; Cui, Lin; Liu, Bo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1528 |
| a | 15.028 ± 0.002 Å |
| b | 11.7488 ± 0.0017 Å |
| c | 22.765 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4019.4 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0704 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181204 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/83. |
2228396.cif 2228396.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228396.cif 2228396.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228396.cif 2228396.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. | 2228396.cif 2228396.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228396.cif 2228396.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228396.cif 2228396.hkl |
| 5783 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228392, 2228393, 2228394, 2228395, 2228396, 2228397, 2228398, 2228399, 2228400, 2228401 via cif-deposit CGI script. |
2228396.cif |
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