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Information card for entry 2236862
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| Coordinates | 2236862.cif |
|---|---|
| Structure factors | 2236862.hkl |
| Original IUCr paper | HTML |
| Common name | 1,1'-[2,4-Bis(3-nitrophenyl)cyclobutane-1,3-diyl]diphenylmethanone |
|---|---|
| Chemical name | [3-Benzoyl-2,4-bis(3-nitrophenyl)cyclobutyl](phenyl)methanone |
| Formula | C30 H22 N2 O6 |
| Calculated formula | C30 H22 N2 O6 |
| SMILES | C(=O)(C1C(c2cc(N(=O)=O)ccc2)C(C(=O)c2ccccc2)C1c1cc(N(=O)=O)ccc1)c1ccccc1 |
| Title of publication | [3-Benzoyl-2,4-bis(3-nitrophenyl)cyclobutyl](phenyl)methanone |
| Authors of publication | Nayak, Prakash S.; Narayana, Badiadka; Yathirajan, Hemmige S.; Gerber, Thomas; Hosten, Eric; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3272 - o3273 |
| a | 5.785 ± 0.0001 Å |
| b | 14.7824 ± 0.0003 Å |
| c | 14.3589 ± 0.0003 Å |
| α | 90° |
| β | 104.858 ± 0.001° |
| γ | 90° |
| Cell volume | 1186.86 ± 0.04 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (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 2/23/68. |
2236862.cif 2236862.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. |
2236862.cif 2236862.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236862.cif 2236862.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. | 2236862.cif 2236862.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236862.cif 2236862.hkl |
| 71119 | 2013-01-18 | cif/ Adding structures of 2236862 via cif-deposit CGI script. |
2236862.cif |
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Users of the data should acknowledge the original authors of the
structural data.