Information card for entry 7204389

Structure parameters

• Formula: C54 H29 Cl F12 N8 O4 P2 S16
• Calculated formula: C54 H29 Cl F12 N8 O4 P2 S16
• SMILES: Clc1ccccc1.S1C=CSC1=C1OC(c2nccnc12)=C1SC=CS1.S1C=CSC1=C1OC(c2nccnc12)=C1SC=CS1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Structural phase transition in quasi-one-dimensional conductors (BDTFP)2X(PhCl)0.5 (X = PF6 and AsF6) [BDTFP = 5,7-bis(1,3-dithiol-2-ylidene)-5,7-dihydrofuro[3,4-b]pyrazine; PhCl = chlorobenzene]
• Authors of publication: Uruichi, M.; Yakushi, K.; Shirahata, T.; Takahashi, K.; Mori, T.; Nakamura, T.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2002
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2696
• a: 15.159 ± 0.004 Å
• b: 16.159 ± 0.003 Å
• c: 13.749 ± 0.002 Å
• α: 103.585 ± 0.01°
• β: 99.92 ± 0.02°
• γ: 78.7 ± 0.02°
• Cell volume: 3181.9 ± 1.2 ų
• Cell temperature: 90 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No