Information card for entry 4112617

Structure parameters

• Common name: 00173
• Formula: C84 H88 Br4 O4
• Calculated formula: C84 H88 Br4 O4
• SMILES: Brc1cc2cc(c1)[C@](OC)(c1ccc(cc1)C(C)(C)C)c1cc(cc(Br)c1)[C@](OC)(c1ccc(cc1)C(C)(C)C)c1cc(cc(Br)c1)[C@](OC)(c1ccc(cc1)C(C)(C)C)c1cc(cc(Br)c1)[C@]2(OC)c1ccc(cc1)C(C)(C)C.c1ccccc1.c1ccccc1
• Title of publication: Organic Spin Clusters. A Dendritic-Macrocyclic Poly(arylmethyl) Polyradical with Very High Spin of S= 10 and Its Derivatives: Synthesis, Magnetic Studies, and Small-Angle Neutron Scattering
• Authors of publication: Suchada Rajca; Andrzej Rajca; Jirawat Wongsriratanakul; Paul Butler; Sung-min Choi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6972 - 6986
• a: 16.249 ± 0.002 Å
• b: 16.659 ± 0.002 Å
• c: 16.959 ± 0.002 Å
• α: 90.301 ± 0.002°
• β: 108.949 ± 0.002°
• γ: 107.42 ± 0.002°
• Cell volume: 4116 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No