Information card for entry 7205043

Structure parameters

• Formula: C39 H30 Cl2 Cr N6 O2 S14
• Calculated formula: C39 H30 Cl2 Cr N6 O2 S14
• SMILES: [Cr](N=C=S)(N=C=S)([n]1ccc2ccccc2c1)(N=C=S)(N=C=S)[n]1ccc2ccccc2c1.ClCCl.S(CC)C1=C(SCC)SC(S1)=C1SC2SC(SC=2S1)=C1SC2=C(S1)OCCO2
• Title of publication: Structural and magnetic properties of (C2TEO-TTP)[Cr(isoq)2(NCS)4]�CH2Cl2
• Authors of publication: Sayaduzzaman, Mohammad; Katsuhara, Mao; Nii, Hirofumi; Kawamoto, Tadashi; Mori, Takehiko
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 51
• Pages of publication: 300
• a: 13.977 ± 0.009 Å
• b: 18.93 ± 0.01 Å
• c: 10.148 ± 0.008 Å
• α: 105.71 ± 0.06°
• β: 106.23 ± 0.07°
• γ: 82.19 ± 0.05°
• Cell volume: 2476 ± 3 ų
• Cell temperature: 288.2 K
• Ambient diffraction temperature: 288.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections: 0.931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No