Information card for entry 2238111

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[diaquabis(selenocyanato-κ<i>N</i>)iron(II)]-μ-1,2-bis(pyridin-4-yl)ethane-κ^2^<i>N</i>:<i>N</i>'] 1,2-bis(pyridin-4-yl)ethane disolvate dihydrate]
• Formula: C38 H44 Fe N8 O4 Se2
• Calculated formula: C38 H44 Fe N8 O4 Se2
• SMILES: [Se]=C=N[Fe]([OH2])([OH2])(N=C=[Se])[n]1ccc(cc1)CCc1cc[n](cc1)[Fe]([OH2])([OH2])(N=C=[Se])(N=C=[Se])[n]1ccc(cc1)CCc1ccncc1.O.O.O.O.n1ccc(cc1)CCc1ccncc1.n1ccc(cc1)CCc1ccncc1.n1ccc(cc1)CCc1ccncc1.n1ccc(cc1)CCc1ccncc1
• Title of publication: <i>catena</i>-Poly[[[diaquabis(selenocyanato-κ<i>N</i>)iron(II)]-μ-1,2-bis(pyridin-4-yl)ethane-κ^2^<i>N</i>:<i>N</i>'] 1,2-bis(pyridin-4-yl)ethane disolvate dihydrate]
• Authors of publication: Wöhlert, Susanne; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: m320 - m321
• a: 8.079 ± 0.0006 Å
• b: 14.187 ± 0.0007 Å
• c: 17.6553 ± 0.0012 Å
• α: 90°
• β: 102.645 ± 0.008°
• γ: 90°
• Cell volume: 1974.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes