Information card for entry 7018687

Structure parameters

• Formula: C101 H80 Cl6 Fe2 N12
• Calculated formula: C99 H78 Fe2 N12
• SMILES: c1[n]2[Fe]3456n7cc(cc7C(=c2cc1)c1ccccc1)C(c1c[n]2c(c1)=C(c1n(ccc1)[Fe]172(n2cccc2C(=c2cc(c[n]12)C(c1cn5c(c1)C(=c1[n]6ccc1)c1ccccc1)(C)C)c1ccccc1)n1cccc1C(=c1[n]7cc(C(c2cc(n4c2)C(=c2[n]3ccc2)c2ccccc2)(C)C)c1)c1ccccc1)c1ccccc1)(C)C
• Title of publication: Diastereoselective generation of triple-stranded helicates induced by gem-dimethyl groups on a linker.
• Authors of publication: Zhang, Zhan; Chen, Yakun; Dolphin, David
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 4751 - 4753
• a: 28.2832 ± 0.0019 Å
• b: 12.7319 ± 0.0008 Å
• c: 24.0914 ± 0.0014 Å
• α: 90°
• β: 95.252 ± 0.003°
• γ: 90°
• Cell volume: 8638.9 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No