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Information card for entry 2232071
Preview
| Coordinates | 2232071.cif |
|---|---|
| Structure factors | 2232071.hkl |
| Original IUCr paper | HTML |
| Chemical name | 10,21-dimethyl-2,7,13,18-tetraphenyl-3,6,14,17- tetraazatricyclo[17.3.1.1^8,12^]tetracosa-1(23),2,6,8(24),9,11,13,17,19,21- decaene-23,24-diol cyclohexane 0.33-solvate |
|---|---|
| Formula | C48 H44 N4 O2 |
| Calculated formula | C48 H44 N4 O2 |
| SMILES | C1CCCCC1.c1(c2cc(cc1C(=NCCN=C(c1c(c(cc(c1)C)C(=NCCN=C2c1ccccc1)c1ccccc1)O)c1ccccc1)c1ccccc1)C)O |
| Title of publication | 10,21-Dimethyl-2,7,13,18-tetraphenyl-3,6,14,17-tetraazatricyclo[17.3.1.1^8,12^]tetracosa-1(23),2,6,8(24),9,11,13,17,19,21-decaene-23,24-diol cyclohexane 0.33-solvate |
| Authors of publication | Asatkar, Ashish K.; Verma, Vinay K.; Jain, Tripti A.; Singh, Rajendra; Gupta, Sushil K.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2724 - o2725 |
| a | 28.0966 ± 0.0002 Å |
| b | 28.0966 ± 0.0002 Å |
| c | 16.0265 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 10956.6 ± 0.18 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0852 |
| Residual factor for significantly intense reflections | 0.0631 |
| Weighted residual factors for significantly intense reflections | 0.2023 |
| Weighted residual factors for all reflections included in the refinement | 0.2215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196234 (current) | 2017-05-05 | cif/2 Fixing Z values and formulae |
2232071.cif 2232071.hkl |
| 181242 | 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 2/23/20. |
2232071.cif 2232071.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. |
2232071.cif 2232071.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232071.cif 2232071.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. | 2232071.cif 2232071.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232071.cif 2232071.hkl |
| 29364 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232071 via cif-deposit CGI script. |
2232071.cif |
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Users of the data should acknowledge the original authors of the
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