Information card for entry 7203082

Structure parameters

• Common name: [Fe(tpypy)(tpypyH)](ClO4)3.EtOH
• Formula: C42 H35 Cl3 Fe N8 O13
• Calculated formula: C42 H35 Cl3 Fe N8 O13
• SMILES: [Fe]1234([n]5ccccc5c5[n]1c(cc(c5)c1cc[nH+]cc1)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)c1ccncc1)c1[n]4cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OCC
• Title of publication: The conjugate acid of bis{4′-(4-pyridyl)-2,2′:6′,2″-terpyridine}iron(ii) as a self-complementary hydrogen-bonded building block
• Authors of publication: Beves, Jonathon E.; Constable, Edwin C.; Housecroft, Catherine E.; Kepert, Cameron J.; Neuburger, Markus; Price, David J.; Schaffner, Silvia
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 1073
• a: 14.367 ± 0.011 Å
• b: 16.29 ± 0.013 Å
• c: 18.72 ± 0.015 Å
• α: 90°
• β: 105.06 ± 0.014°
• γ: 90°
• Cell volume: 4231 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1488
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No