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Information card for entry 2234085
Preview
Coordinates | 2234085.cif |
---|---|
Structure factors | 2234085.hkl |
Original IUCr paper | HTML |
Common name | 4-Methoxybenzoyl-meso-octamethylcalix[2]pyrrolidino[2]pyrrole |
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Chemical name | 21-[(4-methoxyphenyl)carbonyl]-2,2,7,7,12,12,17,17-octamethyl-21,22,23,24- tetraazapentacyclo[16.2.1.1^3,6^.1^8,11^.1^13,16^]tetracosa-3,5,13,15-tetraene |
Formula | C36 H50 N4 O2 |
Calculated formula | C36 H50 N4 O2 |
SMILES | O=C(N1C2C(c3[nH]c(C(C4NC(C(c5[nH]c(C(C1CC2)(C)C)cc5)(C)C)CC4)(C)C)cc3)(C)C)c1ccc(OC)cc1 |
Title of publication | 4-Methoxybenzoyl-<i>meso</i>-octamethylcalix[2]pyrrolidino[2]pyrrole: an acyl chloride derivative of a partially reduced calix[4]pyrrole |
Authors of publication | Journot, Guillaume; Neier, Reinhard; Stoeckli-Evans, Helen |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 4 |
Pages of publication | o929 - o930 |
a | 10.315 ± 0.0004 Å |
b | 11.8104 ± 0.0005 Å |
c | 26.1856 ± 0.001 Å |
α | 90° |
β | 98.629 ± 0.003° |
γ | 90° |
Cell volume | 3153.9 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0713 |
Residual factor for significantly intense reflections | 0.0451 |
Weighted residual factors for significantly intense reflections | 0.0888 |
Weighted residual factors for all reflections included in the refinement | 0.0966 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2234085.html
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Users of the data should acknowledge the original authors of the
structural data.