Information card for entry 7033258

Structure parameters

• Common name: Fe6
• Formula: C72 H48 Cl12 Fe6 N12
• Calculated formula: C72 H48 Cl12 Fe6 N12
• SMILES: c1ccc2c3[n]1[Fe]1([n]4cccc(cc2)c34)(Cl)[Cl][Fe]23([n]4cccc5ccc6ccc[n]3c6c45)([Cl]1)[Cl][Fe]13([n]4cccc5ccc6ccc[n]1c6c45)([Cl]2)[Cl][Fe]12([n]4cccc5ccc6ccc[n]1c6c45)([Cl][Fe]14([n]5cccc6ccc7ccc[n]1c7c56)([Cl][Fe]1([n]5cccc6ccc7ccc[n]1c7c56)(Cl)[Cl]4)[Cl]2)[Cl]3
• Title of publication: Dynamic magnetism of an iron(II)-chlorido spin chain and its hexametallic segment.
• Authors of publication: Qin, Lei; Zhang, Zhong; Zheng, Zhiping; Speldrich, Manfred; Kögerler, Paul; Xue, Wei; Wang, Bao-Ying; Chen, Xiao-Ming; Zheng, Yan-Zhen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 1456 - 1464
• a: 10.0016 ± 0.0011 Å
• b: 10.2378 ± 0.0011 Å
• c: 19.241 ± 0.002 Å
• α: 80.038 ± 0.001°
• β: 84.446 ± 0.001°
• γ: 61.917 ± 0.001°
• Cell volume: 1711.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No