Information card for entry 4506985

Structure parameters

• Formula: C67 H66 B4 F16 Fe2 N28 O4
• Calculated formula: C66 H54 Fe2 N24
• SMILES: c12cn3Cc4ccc(Cn5cc6c7cccc[n]7[Fe]789([n]%10ccccc%10c%10cn(Cc%11ccc(Cn%12cc%13c%14cccc[n]%14[Fe]%14([n]1n3)([n]1ccccc21)([n]1ccccc1c1cn(Cc2ccc(Cn3cc(c%15cccc[n]7%15)[n]9n3)cc2)n[n]%141)[n]%13n%12)cc%11)n[n]8%10)[n]6n5)cc4
• Title of publication: Solid-State Self-Assembly of Triazolylpyridine-Based Helicates and Mesocate: Control of the Metal‒Metal Distances
• Authors of publication: Stevenson, Kristina A.; Melan, Caroline F. C.; Fleischel, Olivier; Wang, Ruiyao; Petitjean, Anne
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5169
• a: 14.553 ± 0.003 Å
• b: 14.553 ± 0.003 Å
• c: 68.745 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12609 ± 5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No