Information card for entry 4348454

Structure parameters

• Formula: C18 H12 Pd S12
• Calculated formula: C18 H12 Pd S12
• SMILES: C1(SC2=C(S[Pd]3(S2)SC2=C(S3)SC(=C3SC4=C(CCC4)S3)S2)S1)=C1SC2=C(CCC2)S1
• Title of publication: Antiferromagnetic Ordering in the Single-Component Molecular Conductor [Pd(tmdt)2].
• Authors of publication: Ogura, Satomi; Idobata, Yuki; Zhou, Biao; Kobayashi, Akiko; Takagi, Rina; Miyagawa, Kazuya; Kanoda, Kazushi; Kasai, Hidetaka; Nishibori, Eiji; Satoko, Chikatoshi; Delley, Bernard
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 15
• Pages of publication: 7709 - 7716
• a: 6.3433 ± 0.0006 Å
• b: 7.2487 ± 0.0007 Å
• c: 12.0472 ± 0.001 Å
• α: 90.256 ± 0.006°
• β: 96.25 ± 0.007°
• γ: 103.62 ± 0.007°
• Cell volume: 534.9 ± 0.09 ų
• Cell temperature: 70 ± 2 K
• Ambient diffraction temperature: 70 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1295
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1993
• Weighted residual factors for all reflections included in the refinement: 0.2353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.4136 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No