Information card for entry 7035765

Structure parameters

• Formula: C33 H47 F6 Fe2 O2 P S2
• Calculated formula: C33 H47 F6 Fe2 O2 P S2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[Fe]1234567([Fe]89%10%11([S]1CC)([S]2CC)([O]=C(O3)/C=C/c1ccccc1)[c]1([c]%11([c]%10([c]9([c]81C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C
• Title of publication: Synthesis of carboxylate-bridged iron-thiolate clusters from alcohols/aldehydes or carboxylate salts.
• Authors of publication: Dong, Xiaoliang; Liu, Litao; Zhou, Yuhan; Liu, Jun; Zhang, Yixin; Chen, Yanhui; Qu, Jingping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 33
• Pages of publication: 14952 - 14958
• a: 15.237 ± 0.002 Å
• b: 14.235 ± 0.002 Å
• c: 17.525 ± 0.003 Å
• α: 90°
• β: 106.44 ± 0.008°
• γ: 90°
• Cell volume: 3645.7 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0689
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No