Information card for entry 7203912

Structure parameters

• Formula: C60 H44 N4 O10 P2
• Calculated formula: C60 H44 N4 O10 P2
• SMILES: c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(cc(c([O-])c(c1)N(=O)=O)N(=O)=O)c1cc(c([O-])c(c1)N(=O)=O)N(=O)=O.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Preparation of metallic BEDT-TTF charge transfer complex of 3,3',5,5'-tetranitro-4,4'-biphenyldiol dianion (TNBP2−) having flexible molecular shape
• Authors of publication: Nishimura, Kazukuni; Kondo, Tetsuo; Drozdova, Olga O.; Yamochi, Hideki; Saito, Gunzi
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2000
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 911
• a: 9.396 ± 0.002 Å
• b: 10.436 ± 0.002 Å
• c: 14.038 ± 0.003 Å
• α: 113.226 ± 0.009°
• β: 96.24 ± 0.01°
• γ: 94.51 ± 0.01°
• Cell volume: 1246.3 ± 0.5 ų
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.071
• Goodness-of-fit parameter for significantly intense reflections: 1.299
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK-alpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No