Information card for entry 7242431

Structure parameters

• Formula: C27 H30 Cl2 Fe Mn2 N20 O S4
• Calculated formula: C27 H30 Cl2 Fe Mn2 N20 O S4
• SMILES: [Mn]1234(Cl)([S]=C(N[N]2=C(C)c2cccc(C(C)=[N]4NC(=[S]1)N)[n]32)N)[N]#C[Fe](C#N)(C#[N][Mn]1234(Cl)[S]=C(N[N]2=C(C)c2cccc(C(C)=[N]4NC(=[S]1)N)[n]32)N)(C#N)(C#N)N=O
• Title of publication: Cyano-bridged polynuclear coordination compounds derived from paramagnetic [Mn(H2daptsc)]2+ and photochromic [Fe(CN)5NO]2− building blocks
• Authors of publication: Sasnovskaya, Valentina D.; Zorina, Leokadiya V.; Simonov, Sergey V.; Talantsev, Artem D.; Mikhailov, Artem A.; Kostin, Gennadiy A.; Yagubskii, Eduard B.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 14
• Pages of publication: 2733 - 2745
• a: 8.1888 ± 0.0001 Å
• b: 15.3535 ± 0.0003 Å
• c: 18.004 ± 0.0004 Å
• α: 111.855 ± 0.002°
• β: 100.356 ± 0.002°
• γ: 91.24 ± 0.001°
• Cell volume: 2056.93 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No