Information card for entry 7154674

Structure parameters

• Formula: C32 H56 Cl4 Mn2 N14 O1.5
• Calculated formula: C32 H56 Cl4 Mn2 N14 O1.5
• 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: 14.5669 ± 0.0009 Å
• b: 18.4411 ± 0.001 Å
• c: 15.6178 ± 0.0007 Å
• α: 90°
• β: 90.728 ± 0.002°
• γ: 90°
• Cell volume: 4195.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No