Information card for entry 7035219

Structure parameters

• Formula: C49 H32 Cl10 Fe2 N24 O S4
• Calculated formula: C49 H32 Cl10 Fe2 N24 O S4
• SMILES: [Fe]12([n]3[n]([Fe]([n]4[n]1cn(/N=C/c1cc(Cl)ccc1Cl)c4)([n]1[n]2cn(/N=C/c2c(Cl)ccc(Cl)c2)c1)([n]1ncn(N=Cc2c(Cl)ccc(Cl)c2)c1)(N=C=S)N=C=S)cn(/N=C/c1c(Cl)ccc(Cl)c1)c3)([n]1ncn(N=Cc2c(Cl)ccc(Cl)c2)c1)(N=C=S)N=C=S.O
• Title of publication: Thermal and light induced spin crossover behavior of a dinuclear Fe(ii) compound.
• Authors of publication: Cheng, Xin; Yang, Qian; Gao, Chen; Wang, Bing-Wu; Shiga, Takuya; Oshio, Hiroki; Wang, Zhe-Ming; Gao, Song
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 25
• Pages of publication: 11282 - 11285
• a: 12.2288 ± 0.0003 Å
• b: 13.7545 ± 0.0004 Å
• c: 21.2048 ± 0.0006 Å
• α: 105.68 ± 0.003°
• β: 94.481 ± 0.002°
• γ: 105.261 ± 0.002°
• Cell volume: 3269.79 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0664
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No