Information card for entry 7224553

Structure parameters

• Formula: C34 H39 Cl4 Fe N2
• Calculated formula: C34 H39 Cl4 Fe N2
• SMILES: [NH+]([C@H]1[C@H](N(Cc2ccccc2)Cc2ccccc2)CCCC1)(Cc1ccccc1)Cc1ccccc1.[Fe](Cl)(Cl)(Cl)[Cl-].[NH+]([C@@H]1[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCCC1)(Cc1ccccc1)Cc1ccccc1.[Fe](Cl)(Cl)(Cl)[Cl-]
• Title of publication: Exploiting polymorphism in second sphere coordination: thermal transformation, NLO properties and selective mechanochemical synthesis
• Authors of publication: Yu, Hai-Bin; Li, Hai-Tao; Zhang, Peng; Famulari, Antonino; Guo, Fang; Bargigia, Ilaria; Martí-Rujas, Javier
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 2408
• a: 11.844 ± 0.005 Å
• b: 18.268 ± 0.008 Å
• c: 16.34 ± 0.007 Å
• α: 90°
• β: 103.291 ± 0.005°
• γ: 90°
• Cell volume: 3441 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1665
• Residual factor for significantly intense reflections: 0.1078
• Weighted residual factors for significantly intense reflections: 0.3086
• Weighted residual factors for all reflections included in the refinement: 0.3658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No