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Information card for entry 7012983
Preview
Coordinates | 7012983.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H33 Br2 Cl N6 O4 Zn |
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Calculated formula | C23 H33 Br2 Cl N6 O4 Zn |
SMILES | [Zn]123(Br)[n]4c5ccc6c4c4[n]1c(ccc4cc6)C[NH]2CCC[NH]3CCC[NH2+]CCCNC5.[Br-].Cl(=O)(=O)(=O)[O-] |
Title of publication | Protonated macrocyclic Zn(ii) complexes as polyfunctional receptors for ATPElectronic supplementary information (ESI) available: Protonation constants of ligands L1?L4, formation constants of the ATP complexes with ligands L1?L4 and the crystal packing of [ZnHL4Br]Br(ClO4). See http://www.rsc.org/suppdata/dt/b3/b303264g/ |
Authors of publication | Bazzicalupi, Carla; Bencini, Andrea; Berni, Emanuela; Bianchi, Antonio; Fornasari, Patrizia; Giorgi, Claudia; Marinelli, Cristian; Valtancoli, Barbara |
Journal of publication | Dalton Transactions |
Year of publication | 2003 |
Journal issue | 12 |
Pages of publication | 2564 |
a | 7.351 ± 0.002 Å |
b | 17.809 ± 0.006 Å |
c | 21.469 ± 0.005 Å |
α | 90° |
β | 91.73 ± 0.03° |
γ | 90° |
Cell volume | 2809.3 ± 1.4 Å3 |
Cell temperature | 298 K |
Ambient diffraction temperature | 298 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0621 |
Residual factor for significantly intense reflections | 0.0599 |
Weighted residual factors for significantly intense reflections | 0.1664 |
Weighted residual factors for all reflections included in the refinement | 0.1688 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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