Information card for entry 7213160

Structure parameters

• Formula: C33 H21 Ge N O12 S16
• Calculated formula: C33 H21 Ge N O12 S16
• SMILES: S1C2=C(SC1=C1SC3=C(S1)SCCS3)SCCS2.S1C(SC2=C1SCCS2)=C1SC2=C(S1)SCCS2.c1(ccccc1)C#N.[Ge]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O3)OC(=O)C(=O)O2
• Title of publication: Synthesis, crystal structure and properties of the semiconducting molecular charge‐transfer salt (bedt‐ttf)2Ge(C2O4)3ṡPhCN [bedt-ttf=bis(ethylenedithio)tetrathiafulvalene]
• Authors of publication: Martin, Lee; Turner, Scott S.; Day, Peter; Guionneau, Philippe; Howard, Judith A. K.; Uruichi, Mikio; Yakushi, Kyuya
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 1999
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 2731
• a: 18.7332 ± 0.0006 Å
• b: 11.0665 ± 0.0003 Å
• c: 23.0587 ± 0.0007 Å
• α: 90°
• β: 112.504 ± 0.001°
• γ: 90°
• Cell volume: 4416.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2701
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections: 0.2985
• Weighted residual factors for significantly intense reflections: 0.2345
• Goodness-of-fit parameter for all reflections: 1.179
• Goodness-of-fit parameter for significantly intense reflections: 1.661
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No