Information card for entry 8000107

Structure parameters

• Formula: C48 H41 Cr N7 S16 Se6
• Calculated formula: C48 H41 Cr N7 S16 Se6
• SMILES: [Se]1C([Se]C(=C1C)C)=C1SC2=C(SCCS2)S1.[Se]1C(=C([Se]C1=C1SC2=C(S1)SCCS2)C)C.[Se]1C(=C([Se]C1=C1SC2=C(S1)SCCS2)C)C.S=C=N[Cr]1([n]2cccc3c2c2c(cc3)ccc[n]12)(N=C=S)(N=C=S)N=C=S.C(#N)C
• Title of publication: New Charge-transfer Salts Based on Unsymmetrical Donor DMET and Metal Complex Anions: (DMET)3[Cr(isoq)2(NCS)4] and (DMET)3[Cr(phen)(NCS)4]·CH3CN
• Authors of publication: Umemiya, Masamichi; Goto, Makoto; Kobayashi, Norihito; Takaishi, Shinya; Kajiwara, Takashi; Yamashita, Masahiro; Miyasaka, Hitoshi; Sugiura, Ken-ichi; Watanabe, Harutaka; Suzuki, Daichi; Ito, Hiroshi; Kuroda, Shin-ichi
• Journal of publication: Chemistry Letters
• Year of publication: 2006
• Journal volume: 35
• Journal issue: 4
• Pages of publication: 368
• a: 21.485 ± 0.002 Å
• b: 14.1419 ± 0.0013 Å
• c: 20.4642 ± 0.0019 Å
• α: 90°
• β: 90.256 ± 0.003°
• γ: 90°
• Cell volume: 6217.8 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No