Information card for entry 7221051

Structure parameters

• Formula: C33 H39 Fe N5 O5
• Calculated formula: C33 H39 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: 7.5843 ± 0.0006 Å
• b: 10.6128 ± 0.001 Å
• c: 21.007 ± 0.002 Å
• α: 76.045 ± 0.003°
• β: 80.991 ± 0.002°
• γ: 71.463 ± 0.002°
• Cell volume: 1549.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No