Information card for entry 7221050

Structure parameters

• Formula: C33 H37 Fe N5 O5
• Calculated formula: C33 H37 Fe N5 O5
• SMILES: [Fe]123([N]4CC[O]3[C@H]([C@@H](OCC[N]2=C(c2[n]1c(ccc2)C=4C)C)COCc1ccccc1)COCc1ccccc1)(C#N)C#N.O
• Title of publication: Probing the structural changes accompanying a spin crossover transition in a chiral [Fe(ii)(N3O2)(CN)2] macrocycle by X-ray crystallography
• Authors of publication: Acha, Roland T.; Pilkington, Melanie
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 46
• Pages of publication: 8897
• a: 7.6279 ± 0.0009 Å
• b: 10.6208 ± 0.0013 Å
• c: 20.927 ± 0.003 Å
• α: 76.939 ± 0.006°
• β: 80.725 ± 0.006°
• γ: 72.021 ± 0.006°
• Cell volume: 1563.2 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.2142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No