Information card for entry 7224554

Structure parameters

• Formula: C34 H39 Cl4 Fe N2
• Calculated formula: C34 H38 Cl4 Fe N2
• SMILES: [Fe](Cl)(Cl)(Cl)[Cl-].c1c(cccc1)CN([C@@H]1CCCC[C@H]1[NH+](Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.[Fe](Cl)(Cl)(Cl)[Cl-].c1c(cccc1)CN([C@H]1CCCC[C@@H]1[NH+](Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
• 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: 19.428 ± 0.003 Å
• b: 14.4576 ± 0.0015 Å
• c: 11.916 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3347 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2161
• Residual factor for significantly intense reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.293
• Weighted residual factors for all reflections included in the refinement: 0.3592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No