Information card for entry 2216180

Structure parameters

• Chemical name: Bis(4-carboxypyridinium) aquapentakis(isothiocyanato-κ<i>N</i>)iron(III) bis(pyridinium-4-carboxylate)
• Formula: C29 H24 Fe N9 O9 S5
• Calculated formula: C29 H24 Fe N9 O9 S5
• SMILES: C(=N[Fe](N=C=S)(N=C=S)([OH2])(N=C=S)N=C=S)=S.C(=O)(c1cc[nH+]cc1)[O-].C(=O)(c1cc[nH+]cc1)O.C(=O)(c1cc[nH+]cc1)[O-].C(=O)(c1cc[nH+]cc1)O
• Title of publication: Bis(4-carboxypyridinium) aquapentakis(isothiocyanato-κ<i>N</i>)iron(III) bis(pyridinium-4-carboxylate)
• Authors of publication: Li, Xiu-Ling; Lu, Zai-Sheng; Niu, De-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m2640 - m2640
• a: 14.8713 ± 0.0003 Å
• b: 21.0882 ± 0.0003 Å
• c: 11.9741 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3755.18 ± 0.11 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes