Information card for entry 4116639

Structure parameters

• Common name: o-NHAcSR
• Formula: C70 H66 Fe N9 O6 S
• Calculated formula: C70 H66 Fe N9 O6 S
• Title of publication: Novel Iron Porphyrin-Alkanethiolate Complex with Intramolecular NH...S Hydrogen Bond: Synthesis, Spectroscopy, and Reactivity
• Authors of publication: Noriyuki Suzuki; Tsunehiko Higuchi; Yasuteru Urano; Kazuya Kikuchi; Hidehiro Uekusa; Yuji Ohashi; Takeshi Uchida; Teizo Kitagawa; Tetsuo Nagano
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 11571 - 11572
• a: 26.387 ± 0.002 Å
• b: 17.4364 ± 0.001 Å
• c: 13.8016 ± 0.0012 Å
• α: 90°
• β: 101.65 ± 0.0015°
• γ: 90°
• Cell volume: 6219.2 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2092
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 0.698
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No