Information card for entry 4079135

Structure parameters

• Formula: C27 H34 F3 Fe N4 O3 S
• Calculated formula: C27 H34 F3 Fe N4 O3 S
• Title of publication: trans-[Fe(cyclam)(C2R)2]+: A New Family of Iron(III) Bis-Alkynyl Compounds
• Authors of publication: Cao, Zhi; Forrest, William P.; Gao, Yang; Fanwick, Phillip E.; Ren, Tong
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6199
• a: 9.5167 ± 0.0006 Å
• b: 11.8798 ± 0.0006 Å
• c: 12.265 ± 0.0009 Å
• α: 90°
• β: 90.108 ± 0.005°
• γ: 90°
• Cell volume: 1386.64 ± 0.15 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 7
• 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: 0.079
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.216
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No