Information card for entry 7154673

Structure parameters

• Formula: C13 H23 I2 Mn N5 O2
• Calculated formula: C13 H23 I2 Mn N5 O2
• SMILES: [Mn]1234(I)([N]5=Cc6[n]4c(C=[N]3CC[NH]2CC[NH]1CC5)ccc6)[OH2].[I-].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: 7.2796 ± 0.0001 Å
• b: 27.9338 ± 0.0006 Å
• c: 10.3113 ± 0.0002 Å
• α: 90°
• β: 106.824 ± 0.001°
• γ: 90°
• Cell volume: 2007.03 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No