Information card for entry 2108258

Structure parameters

• Formula: C48 H40 Fe4 N4 O24
• Calculated formula: C48 H40 Fe4 N4 O24
• SMILES: c1c2C3=[O][Fe]456([n]7c(C(=O)O4)cccc7C(=[O][Fe]478([n]9c(C(=O)O4)cccc9C(=[O][Fe]49%10([n]%11c(C(=O)O4)cccc%11C(=[O][Fe]4%11(O3)([O]=C(C)C=C(O4)C)[n]2c(C(=O)O%11)cc1)O9)[O]=C(C)C=C(O%10)C)O7)[O]=C(C)C=C(O8)C)O5)[O]=C(C)C=C(O6)C
• 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: 13.2415 ± 0.0013 Å
• b: 13.2415 ± 0.0013 Å
• c: 14.9977 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2629.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes