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Information card for entry 2232917
Preview
| Coordinates | 2232917.cif |
|---|---|
| Structure factors | 2232917.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[((<i>E</i>)-{2-[(2-Nitrobenzyl)(2-{[(<i>E</i>)-(2-oxidonaphthalen-1- yl)methylidene]azaniumyl}ethyl)amino]ethyl}azaniumylidene)methyl]naphthalen-2- olate monohydrate |
|---|---|
| Formula | C33 H32 N4 O5 |
| Calculated formula | C33 H32 N4 O5 |
| SMILES | N(C=C1c2ccccc2C=CC1=O)CCN(CCNC=C1c2c(cccc2)C=CC1=O)Cc1ccccc1N(=O)=O.O |
| Title of publication | 1-[((<i>E</i>)-{2-[(2-Nitrobenzyl)(2-{[(<i>E</i>)-(2-oxidonaphthalen-1-yl)methylidene]azaniumyl}ethyl)amino]ethyl}azaniumylidene)methyl]naphthalen-2-olate monohydrate |
| Authors of publication | Menati, Saeid; Amiri Rudbari, Hadi; Azadbakht, Reza; Bruno, Giuseppe |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3321 |
| a | 13.8808 ± 0.0006 Å |
| b | 14.8951 ± 0.0008 Å |
| c | 14.7517 ± 0.0008 Å |
| α | 90° |
| β | 111.754 ± 0.002° |
| γ | 90° |
| Cell volume | 2832.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0822 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1695 |
| Weighted residual factors for all reflections included in the refinement | 0.1945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181251 (current) | 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 2/23/29. |
2232917.cif 2232917.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232917.cif 2232917.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232917.cif 2232917.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. | 2232917.cif 2232917.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232917.cif 2232917.hkl |
| 31801 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232917 via cif-deposit CGI script. |
2232917.cif |
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Users of the data should acknowledge the original authors of the
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