Information card for entry 4113377

Structure parameters

• Formula: C24 H12 Cl4 Fe O10 S8
• Calculated formula: C24 H12 Cl4 Fe O10 S8
• SMILES: C1(SC=CS1)=C1SC=CS1.[OH2][Fe]12(OC3C(=C(C(=O)C(=O)C=3Cl)Cl)O1)(OC1C(=C(C(=O)C(=O)C=1Cl)Cl)O2)[OH2].C1(SC=CS1)=C1SC=CS1
• Title of publication: Design of Novel Inorganic-Organic Hybrid Materials Based on Iron-Chloranilate Mononuclear Complexes: Characteristics of Hydrogen-Bond-Supported Layers toward the Intercalation of Guests
• Authors of publication: Kunimitsu Nagayoshi; Md. Khayrul Kabir; Hiroshi Tobita; Kenji Honda; Mitsuhiro Kawahara; Motomi Katada; Keiichi Adachi; Hiroyuki Nishikawa; Isao Ikemoto; Hitoshi Kumagai; Yuko Hosokoshi; Katsuya Inoue; Susumu Kitagawa; Satoshi Kawata
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 221 - 232
• a: 7.184 ± 0.005 Å
• b: 17.077 ± 0.006 Å
• c: 13.744 ± 0.004 Å
• α: 90°
• β: 100.56 ± 0.04°
• γ: 90°
• Cell volume: 1657.6 ± 1.4 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No