Information card for entry 7154675

Structure parameters

• Formula: C19.5 H31.5 Cl3.5 Mn N5 O0.5
• Calculated formula: C19.5 H31.5 Cl3.5 Mn N5 O0.5
• SMILES: [Mn]1234(Cl)(Cl)[n]5c6[C@H]7[NH]4CC[NH]3CC[NH]2CC[NH]1[C@@H]1c5c(CCC1)cc6CCC7.C(Cl)(Cl)Cl.O.[Mn]1234(Cl)(Cl)[n]5c6[C@@H]7[NH]4CC[NH]3CC[NH]2CC[NH]1[C@H]1c5c(CCC1)cc6CCC7.C(Cl)(Cl)Cl.O
• Title of publication: Metal complexes of pyridine-fused macrocyclic polyamines targeting the chemokine receptor CXCR4.
• Authors of publication: Hamal, Sunil; D'huys, Thomas; Rowley, William F.; Vermeire, Kurt; Aquaro, Stefano; Frost, Brian J.; Schols, Dominique; Bell, Thomas W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 10517 - 10526
• a: 33.9815 ± 0.0007 Å
• b: 12.1081 ± 0.0003 Å
• c: 25.8046 ± 0.0005 Å
• α: 90°
• β: 117.073 ± 0.001°
• γ: 90°
• Cell volume: 9454 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No