Information card for entry 4326659

Structure parameters

• Formula: C16 H20 F12 Fe2 O2 P2 S2
• Calculated formula: C16 H20 F12 Fe2 O2 P2 S2
• SMILES: C([Fe]123456([cH]7[cH]4[cH]3[cH]2[cH]17)[Fe]1234(C#[O])([cH]7[cH]4[cH]3[cH]2[cH]17)([S]5CC)[S]6CC)#[O].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Self-Assembly and Redox Modulation of the Cavity Size of an Unusual Rectangular Iron Thiolate Aryldiisocyanide Metallocyclophane
• Authors of publication: Pei-Chin Lin; Hsing-Yin Chen; Po-Yu Chen; Ming-Hsi Chiang; Michael Y. Chiang; Ting-Shen Kuo; Sodio C. N. Hsu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10825 - 10834
• a: 10.236 ± 0.0002 Å
• b: 13.494 ± 0.0004 Å
• c: 17.629 ± 0.0004 Å
• α: 90°
• β: 90 ± 0.001°
• γ: 90°
• Cell volume: 2435 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0811
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No