Information card for entry 2206157

Structure parameters

• Chemical name: Tris(1,10-phenanthroline-κ^2^N,N')iron(II) squarate octahydrate
• Formula: C40 H40 Fe N6 O12
• Calculated formula: C40 H40 Fe N6 O12
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Fe]124([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.C1(=O)C([O-])=C([O-])C1=O.O.O.O.O.O.O.O.O
• Title of publication: Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) squarate octahydrate
• Authors of publication: Uçar, İbrahim; Paşaoĝlu, Hümeyra; Büyükgüngör, Orhan; Bulut, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: m1405 - m1407
• a: 10.9285 ± 0.0006 Å
• b: 21.3431 ± 0.0007 Å
• c: 16.8988 ± 0.0008 Å
• α: 90°
• β: 98.804 ± 0.004°
• γ: 90°
• Cell volume: 3895.2 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.0651
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No