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Information card for entry 7052356
Preview
Coordinates | 7052356.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C98 H102 Cu4 N48 O36 |
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Calculated formula | C98 H78 Cu4 N48 O36 |
SMILES | c12nc3nc(n1)N(CCNc1nc(N4c5cccc[n]5[Cu]5([n]6c(cccc6)N2c2[n]5cccc2)([n]2c4cccc2)ON(=O)=O)nc(n1)N1c2cccc[n]2[Cu]2([n]4c(N3c3[n]2cccc3)cccc4)(ON(=O)=O)[n]2c1cccc2)CCN1c2nc3nc(n2)N2c4[n](cccc4)[Cu]4([n]5c2cccc5)(ON(=O)=O)[n]2c(cccc2)N(c2nc(nc(NCC1)n2)N1c2cccc[n]2[Cu]2([n]5c(cccc5)N3c3[n]2cccc3)(ON(=O)=O)[n]2c1cccc2)c1cccc[n]41.O=N(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O=N(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O |
Title of publication | Crystallographic evidence of theoretically novel anion‒π interactions |
Authors of publication | Hélène Casellas; Chiara Massera; Francesco Buda; Patrick Gamez; Jan Reedijk |
Journal of publication | New Journal of Chemistry |
Year of publication | 2006 |
Journal volume | 30 |
Journal issue | 11 |
Pages of publication | 1561 |
a | 13.17 ± 0.002 Å |
b | 14.881 ± 0.003 Å |
c | 16.134 ± 0.003 Å |
α | 88.648 ± 0.003° |
β | 76.965 ± 0.003° |
γ | 69.77 ± 0.003° |
Cell volume | 2885.4 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1216 |
Residual factor for significantly intense reflections | 0.0598 |
Weighted residual factors for significantly intense reflections | 0.1435 |
Weighted residual factors for all reflections included in the refinement | 0.1677 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7052356.html
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