Information card for entry 1553719

Structure parameters

• Formula: C61 H62 Cl2 Ge O12 S4
• Calculated formula: C61 H62 Cl2 Ge O12 S4
• SMILES: c12c3c4c5c(c(c(c6c5c5c(c(c(OCC)c(c35)[Ge]31c1c(c(c5sc7c8c5c1c1c3c(c(c3sc(c(OCC)c7OCC)c8c13)OCC)OCC)OCC)OCC)OCC)s6)OCC)OCC)sc4c(c2OCC)OCC.C(Cl)Cl
• Title of publication: Synthesis and properties of spiro-type heterasumanenes containing group 14 elements as bridging atoms
• Authors of publication: Furukawa, Shunsuke; Hayashi, Keisuke; Yamagishi, Ken; Saito, Masaichi
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 929
• a: 9.768 ± 0.0007 Å
• b: 11.2196 ± 0.0008 Å
• c: 25.3543 ± 0.0018 Å
• α: 88.261 ± 0.001°
• β: 82.947 ± 0.001°
• γ: 86.248 ± 0.001°
• Cell volume: 2751 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No