Information card for entry 4516184

Structure parameters

• Formula: C92 H92 Fe4 N12 O20 Re4 S4
• Calculated formula: C92 H92 Fe4 N12 O20 Re4 S4
• SMILES: C([Re]12(C#[O])([n]3ccc(cc3)C(=O)NCCNC(=O)c3cc[n](cc3)[Re]3(C#[O])(C#[O])(C#[O])[S]([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[cH]%10[cH]%115)[Re](C#[O])(C#[O])(C#[O])([n]4ccc(cc4)C(=O)NCCNC(=O)c4cc[n](cc4)[Re](C#[O])(C#[O])(C#[O])([S]1[c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[cH]4[cH]1[cH]8[cH]9[cH]%104)[S]2[c]12[cH]4[Fe]56789%102([cH]([cH]46)[cH]15)[cH]1[cH]7[cH]8[cH]9[cH]%101)[S]3[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C#[O])#[O].N(C=O)(C)C.O=CN(C)C.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Amide-Functionalized Chalcogen-Bridged Flexible Tetranuclear Rhenacycles: Synthesis, Characterization, Solvent Effect on the Structure, and Guest Binding.
• Authors of publication: Karthikeyan, Muthuraman; Ramakrishna, Buthanapalli; Vellaiyadevan, Sivalingam; Divya, Dhanaraj; Manimaran, Bala
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 3257 - 3266
• a: 13.8133 ± 0.0004 Å
• b: 13.9339 ± 0.0005 Å
• c: 14.4964 ± 0.0005 Å
• α: 71.743 ± 0.003°
• β: 78.559 ± 0.003°
• γ: 80.466 ± 0.003°
• Cell volume: 2580.96 ± 0.16 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No