Information card for entry 7051832

Structure parameters

• Formula: C18 H28 Cl N5 O
• Calculated formula: C18 H28 Cl N5 O
• SMILES: N1(CCN(CC[NH2+]CC1)Cc1ncccc1)Cc1ncccc1.[Cl-].O
• Title of publication: Significant relaxivity gap between a low-spin and a high-spin iron(ii) complex of structural similarity: an attractive off‒on system for the potential design of responsive MRI probes
• Authors of publication: Stavila, Vitalie; Allali, Mustapha; Canaple, Laurence; Stortz, Yvon; Franc, Cécile; Maurin, Philippe; Beuf, Olivier; Dufay, Olivier; Samarut, Jacques; Janier, Marc; Hasserodt, Jens
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 3
• Pages of publication: 428
• a: 7.9048 ± 0.0007 Å
• b: 10.0563 ± 0.0011 Å
• c: 25.4056 ± 0.0025 Å
• α: 90°
• β: 95.4398 ± 0.0054°
• γ: 90°
• Cell volume: 2010.5 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.1399
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections: 0.138
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0655
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No