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Information card for entry 2240419
Preview
Coordinates | 2240419.cif |
---|---|
Structure factors | 2240419.hkl |
Original IUCr paper | HTML |
Chemical name | <i>trans</i>-(1,8-Dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-\ κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^10^,<i>N</i>^13^)\ bis(isonicotinato-κ<i>O</i>)copper(II) |
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Formula | C28 H46 Cu N8 O4 |
Calculated formula | C28 H46 Cu N8 O4 |
SMILES | C1[NH]2CN(C[NH]3CC[NH]4[Cu]23(OC(=O)c2ccncc2)([NH](CN(C4)CCCC)C1)OC(=O)c1ccncc1)CCCC |
Title of publication | Crystal structure of <i>trans</i>-(1,8-dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^10^,<i>N</i>^13^)bis(isonicotinato-κ<i>O</i>)copper(II) from synchrotron data |
Authors of publication | Shin, Jong Won; Kim, Dae-Woong; Kim, Jin Hong; Moon, Dohyun |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 2 |
Pages of publication | 203 - 205 |
a | 8.049 ± 0.0016 Å |
b | 8.3 ± 0.0017 Å |
c | 11.175 ± 0.002 Å |
α | 81.16 ± 0.03° |
β | 87.14 ± 0.03° |
γ | 86.68 ± 0.03° |
Cell volume | 735.8 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0327 |
Residual factor for significantly intense reflections | 0.03 |
Weighted residual factors for significantly intense reflections | 0.085 |
Weighted residual factors for all reflections included in the refinement | 0.0862 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
Diffraction radiation wavelength | 0.63 Å |
Diffraction radiation type | synchrotron |
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/2240419.html
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