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Information card for entry 2240145
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| Coordinates | 2240145.cif |
|---|---|
| Structure factors | 2240145.hkl |
| Original IUCr paper | HTML |
| Common name | four-layered[3.3](3,5)pyridinophane |
|---|---|
| Chemical name | 12,30-Diazaheptacyclo[21.13.1.1^5,19^.1^6,18^.1^10,14^.1^24,36^.1^28,32^]dotetraconta-1(37),5(40),6(41),10(42),11,13,18,23,28,30,32(39),36(38)-dodecaene |
| Formula | C40 H46 N2 |
| Calculated formula | C40 H46 N2 |
| Title of publication | Crystal structure of a four-layered [3.3](3,5)pyridinophane |
| Authors of publication | Shibahara, Masahiko; Watanabe, Motonori; Matsumoto, Taisuke; Goto, Kenta; Shinmyozu, Teruo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 447 - 450 |
| a | 6.1377 ± 0.0015 Å |
| b | 14.643 ± 0.004 Å |
| c | 17.519 ± 0.004 Å |
| α | 75.619 ± 0.016° |
| β | 88.369 ± 0.017° |
| γ | 86.755 ± 0.017° |
| Cell volume | 1522.6 ± 0.7 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0784 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.1953 |
| Weighted residual factors for all reflections included in the refinement | 0.2044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240145.cif 2240145.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240145.cif 2240145.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240145.cif 2240145.hkl |
| 126111 | 2014-11-01 | cif/ hkl/ Adding structures of 2240145 via cif-deposit CGI script. |
2240145.cif 2240145.hkl |
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Users of the data should acknowledge the original authors of the
structural data.