Information card for entry 7013223

Structure parameters

• Common name: trans-(Co(6-(anthracen-9-ylmethyl)-1,4,8,11- tetraazacyclotetradecane)Cl2) Cl.4H2O
• Chemical name: trans-[Co(6-(anthracen-9-ylmethyl)-1,4,8,11-tetraazacyclotetradecane)Cl2] Cl.4H2O
• Formula: C25 H44 Cl3 Co N4 O5
• Calculated formula: C25 H34 Cl3 Co N4 O5
• SMILES: [Co]123(Cl)(Cl)[NH]4CC(C[NH]3CC[NH]2CCC[NH]1CC4)Cc1c2ccccc2cc2ccccc12.[Cl-].O.O.O.O.O
• Title of publication: Synthesis, structural studies and photochemistry of cobalt(iii) complexes of anthracenylcyclam macrocyclesElectronic supplementary information (ESI) available: Selected bond lengths and angles and ORTEP diagrams for compound 8 and complexes [Co(3)Cl2]Cl�4H2O, [Co(12)Cl2] and [Co(2)Cl2]Cl�0.5CH3OH. See http://www.rsc.org/suppdata/dt/b3/b305773a/
• Authors of publication: Funston, Alison M.; Ghiggino, Kenneth P.; Grannas, Martin J.; David McFadyen, W.; Tregloan, Peter A.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 19
• Pages of publication: 3704
• a: 10.8717 ± 0.0015 Å
• b: 6.3706 ± 0.0008 Å
• c: 23.31 ± 0.005 Å
• α: 90°
• β: 91.034 ± 0.012°
• γ: 90°
• Cell volume: 1614.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No