Information card for entry 4318215

Structure parameters

• Formula: C32 H22 Cr N6 S12
• Calculated formula: C32 H22 Cr N6 S12
• SMILES: c1c2ccccc2cc[n]1[Cr](N=C=S)(N=C=S)(N=C=S)(N=C=S)[n]1cc2ccccc2cc1.S1C2=C(SC(S2)=C2SCCS2)SC1=C1SCCS1
• Title of publication: Bulk Weak Ferromagnet in Ferrimagnetic Chains of Organic-Inorganic Hybrid Materials Based on BDH-TTP and Paramagnetic Thiocyanato Complex Anions: (BDH-TTP)[M(isoq)2(NCS)4], M = CrIII, FeIII
• Authors of publication: Fatima Setifi; Stéphane Golhen; Lahcène Ouahab; Akira Miyazaki; Kazuki Okabe; Toshiaki Enoki; Takashi Toita; Jun-ichi Yamada
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3786 - 3790
• a: 16.1363 ± 0.0009 Å
• b: 19.0874 ± 0.0012 Å
• c: 12.5075 ± 0.0006 Å
• α: 90°
• β: 95.7 ± 0.04°
• γ: 90°
• Cell volume: 3833.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No