Information card for entry 4314687

Structure parameters

• Formula: C11 H31 Cl2 N4 O3.5 V
• Calculated formula: C11 H31 Cl2 N4 O3.5 V
• SMILES: [NH]12CC[NH]3CCC[NH]4CC[NH](CCC1)[V]234(=O)Cl.[Cl-].OC.O.O
• Title of publication: Oxovanadium(IV) Cyclam and Bicyclam Complexes: Potential CXCR4 Receptor Antagonists
• Authors of publication: Allison Ross; Dinesh C. Soares; Danielle Covelli; Christophe Pannecouque; Laura Budd; Anna Collins; Neil Robertson; Simon Parsons; Erik De Clercq; Pierre Kennepohl; Peter J. Sadler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1122 - 1132
• a: 15.307 ± 0.0006 Å
• b: 13.2387 ± 0.0006 Å
• c: 18.7031 ± 0.0008 Å
• α: 90°
• β: 101.165 ± 0.002°
• γ: 90°
• Cell volume: 3718.4 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections: 0.1491
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1279
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No