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Information card for entry 2104966
Preview
| Coordinates | 2104966.cif |
|---|---|
| Structure factors | 2104966.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Formula | C8 H8 N2 O2 |
|---|---|
| Calculated formula | C8 H8 N2 O2 |
| SMILES | O=N(=O)N1c2c(cccc2)CC1 |
| Title of publication | Charge-density analysis of 1-nitroindoline: refinement quality using free <i>R</i> factors and restraints |
| Authors of publication | Zarychta, Bartosz; Zaleski, Jacek; Kyzioł, Janusz; Daszkiewicz, Zdzisław; Jelsch, Christian |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | 250 - 262 |
| a | 5.7913 ± 0.0003 Å |
| b | 8.2458 ± 0.0006 Å |
| c | 8.9223 ± 0.001 Å |
| α | 116.823 ± 0.008° |
| β | 104.589 ± 0.009° |
| γ | 91.602 ± 0.005° |
| Cell volume | 362.99 ± 0.06 Å3 |
| Cell temperature | 90 ± 0.1 K |
| Ambient diffraction temperature | 90 ± 0.1 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 | 0.025 |
| Residual factor for significantly intense reflections | 0.0211 |
| Weighted residual factors for significantly intense reflections | 0.023 |
| Weighted residual factors for all reflections included in the refinement | 0.0237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2104966.cif 2104966.hkl |
| 180908 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/49. |
2104966.cif 2104966.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104966.cif 2104966.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104966.cif 2104966.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. | 2104966.cif 2104966.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104966.cif 2104966.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2104966.cif 2104966.hkl |
| 22426 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2104966 via cif-deposit CGI script. |
2104966.cif |
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Users of the data should acknowledge the original authors of the
structural data.