Information card for entry 2108257

Structure parameters

• Formula: C14 H15 Fe N2 O7
• Calculated formula: C14 H15 Fe N2 O7
• SMILES: [Fe]123(OC(=O)c4[n]3c(ccc4)C(=O)O1)([O]=C(C)C=C(O2)C)[OH2].N#CC
• Title of publication: Control of crystal structure using temperature and time
• Authors of publication: Zacharias, Savannah C.; Ramon, Gaëlle; Bourne, Susan A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• a: 8.6448 ± 0.0017 Å
• b: 9.026 ± 0.0018 Å
• c: 10.773 ± 0.002 Å
• α: 93.169 ± 0.005°
• β: 100.097 ± 0.004°
• γ: 99.996 ± 0.004°
• Cell volume: 811.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes