Information card for entry 7220431

Structure parameters

• Common name: compound 4 in the relevant manuscript
• Chemical name: skd175
• Formula: C27 H33 Cl Fe3 N3 O17
• Calculated formula: C27 H33 Cl Fe3 N3 O17
• SMILES: C1(C)=[O][Fe]234([n]5ccccc5)[O]5[Fe]6([n]7ccccc7)(O1)([O]=C(C)O2)OC(C)=[O][Fe]5([n]1ccccc1)(OC(C)=[O]3)([O]=C(C)O4)OC(C)=[O]6.Cl(=O)(=O)(=O)[O-]
• Title of publication: Reversible solid to solid transformation in a crystalline state gas‒solid reaction under ambient conditions: Fe‒N(pyridine) bond formation at the expense of Fe‒OH2bond breaking and vice versa
• Authors of publication: Sabbani, Supriya; Das, Samar K.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 46
• Pages of publication: 8850
• a: 7.967 ± 0.0016 Å
• b: 27.574 ± 0.006 Å
• c: 19.131 ± 0.004 Å
• α: 90°
• β: 90.23 ± 0.03°
• γ: 90°
• Cell volume: 4202.7 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2802
• Residual factor for significantly intense reflections: 0.2369
• Weighted residual factors for significantly intense reflections: 0.5238
• Weighted residual factors for all reflections included in the refinement: 0.5415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No