Information card for entry 2234780

Structure parameters

• Chemical name: Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')tetrakis(thiocyanato- κ<i>N</i>)chromate(III)] acetonitrile trisolvate monohydrate
• Formula: C74 H51 Cr2 Fe N21 O S8
• Calculated formula: C74 H51 Cr2 Fe N21 O S8
• SMILES: [Cr]1(N=C=S)(N=C=S)(N=C=S)(N=C=S)[n]2cccc3c2c2[n]1cccc2cc3.[Cr]1(N=C=S)(N=C=S)(N=C=S)(N=C=S)[n]2cccc3c2c2[n]1cccc2cc3.[Fe]123([n]4cccc5c4c4[n]1cccc4cc5)([n]1cccc4c1c1[n]2cccc1cc4)[n]1cccc2c1c1[n]3cccc1cc2.N#CC.C(#N)C.N#CC.O
• Title of publication: Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')tetrakis(thiocyanato-κ<i>N</i>)chromate(III)] acetonitrile trisolvate monohydrate
• Authors of publication: Semenaka, Valentyna V.; Nesterova, Oksana V.; Kokozay, Volodymyr N.; Bon, Volodymyr V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m531 - m532
• a: 12.641 ± 0.002 Å
• b: 16.681 ± 0.003 Å
• c: 20.692 ± 0.004 Å
• α: 111.514 ± 0.005°
• β: 107.291 ± 0.006°
• γ: 92.231 ± 0.005°
• Cell volume: 3821.6 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1148
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes