Information card for entry 4111133

Structure parameters

• Common name: Fe(quindpm)~3~
• Formula: C54 H36 Fe N9
• Calculated formula: C54 H36 Fe N9
• SMILES: c1cn2[Fe]34([n]5cccc5=C(c2c1)c1c2ccccc2ncc1)([n]1cccc1=C(c1cccn31)c1c2ccccc2ncc1)[n]1cccc1=C(c1cccn41)c1c2ccccc2ncc1
• Title of publication: Topological Control in Heterometallic Metal-Organic Frameworks by Anion Templating and Metalloligand Design
• Authors of publication: Sara R. Halper; Loi Do; Jay R. Stork; Seth M. Cohen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 15255 - 15268
• a: 25.335 ± 0.008 Å
• b: 25.335 ± 0.008 Å
• c: 14.613 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8123 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2468
• Weighted residual factors for all reflections included in the refinement: 0.2563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No