Information card for entry 7107967

Structure parameters

• Formula: C84 H102 Fe3 I N27 Ni2
• Calculated formula: C84 H102 Fe3 I N27 Ni2
• SMILES: [Ni]123([n]4cc[nH]c4c4n1ccn4)([n]1cc[nH]c1c1n2ccn1)[n]1cc[nH]c1c1n3ccn1.[Ni]123([n]4cc[nH]c4c4n1ccn4)([n]1cc[nH]c1c1n2ccn1)[n]1cc[nH]c1c1n3ccn1.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[N+](C)(C)CCC)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[N+](C)(C)CCC)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C[N+](C)(C)CCC)[cH]1[cH]5[cH]6[cH]7[cH]81.[I-]
• Title of publication: Molecular cable-like 1-D iodic spiral chains covered with triple helices stabilized in guest-included chiral porous framework
• Authors of publication: Makoto Tadokoro; Yasuko Tanaka; Khoichiro Noguchi; Tomoaki Sugaya; Kyosuke Isoda
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7155
• a: 18.0024 ± 0.0014 Å
• b: 18.0024 ± 0.0014 Å
• c: 46.984 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13186.9 ± 1.8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1427
• Residual factor for significantly intense reflections: 0.1058
• Weighted residual factors for significantly intense reflections: 0.2585
• Weighted residual factors for all reflections included in the refinement: 0.271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.435
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No