Information card for entry 7110366

Structure parameters

• Formula: C30 H32 Fe N12 Na O3
• Calculated formula: C30 H32 Fe N12 Na O3
• SMILES: c12cccc3c4n([Fe]56([n]23)([n]2c(cccc2c2n6ccn2)c2n5ccn2)n2c1ncc2)ccn4.c12cccc3c4n([Fe]56([n]23)([n]2c(cccc2c2n6ccn2)c2n5ccn2)n2c1ncc2)ccn4.[Na]([O]1CCCC1)([O]1CCCC1)([N]#CC)([N]#CC)([N]#CC)[N]#CC.[Na]([OH2])([OH2])([OH2])[OH2]
• Title of publication: Modulation of iron reduction potential by deprotonation at a remote site
• Authors of publication: Carina, Riccardo F.; Verzegnassi, Ludovica; Williams, Alan F.; Bernardinelli, Gérald
• Journal of publication: Chemical Communications
• Year of publication: 1998
• Journal issue: 24
• Pages of publication: 2681
• a: 13.3185 ± 0.0005 Å
• b: 13.3185 ± 0.0005 Å
• c: 19.455 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3451 ± 0.3 ų
• Cell temperature: 200 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.615
• Diffraction radiation wavelength: 1.54183 Å
• Diffraction radiation type: X-raytubeCuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No