Information card for entry 4318226

Structure parameters

• Formula: C42 H28 Cl2 Cr N6 S24
• Calculated formula: C41.96 H27.92 Cl2.161 Cr N6 S24
• Title of publication: New Tetrathiapentalene-Derived Charge Transfer Salts with Paramagnetic Transition Metal Complex Anion: κ-(EDDH-TTP)3[Cr(phen)(NCS)4].2CH2Cl2 and κ21-(BDH-TTP)5[Cr(phen)(NCS)4]2.2CH2Cl2
• Authors of publication: Fatima Setifi; Lahcène Ouahab; Stéphane Golhen; Olivier Hernandez; Akira Miyazaki; Toshiaki Enoki; Takashi Toita; Jun-ichi Yamada; Hiroyuki Nishikawa; Andrzej Łapiński; Roman Świetlik
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3761 - 3768
• a: 23.8275 ± 0.0004 Å
• b: 9.1015 ± 0.0002 Å
• c: 27.042 ± 0.00012 Å
• α: 90°
• β: 99.9297 ± 0.0008°
• γ: 90°
• Cell volume: 5776.64 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1335
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No