Information card for entry 1559991

Structure parameters

• Chemical name: FcNMe2SO3Heptene
• Formula: C23 H35 Fe N O3 S
• Calculated formula: C23 H35 Fe N O3 S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[N+](CCCS(=O)(=O)[O-])(C)C)[cH]1[cH]5[cH]6[cH]7[c]81/C=C\CCCCC
• Title of publication: Ferro-self-assembly: magnetic and electrochemical adaptation of a multiresponsive zwitterionic metalloamphiphile showing a shape-hysteresis effect.
• Authors of publication: Bitter, Stefan; Schlötter, Moritz; Schilling, Markus; Krumova, Marina; Polarz, Sebastian; Winter, Rainer F.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 270 - 281
• a: 26.9077 ± 0.0006 Å
• b: 7.4341 ± 0.0003 Å
• c: 11.4663 ± 0.0016 Å
• α: 90°
• β: 100.496 ± 0.004°
• γ: 90°
• Cell volume: 2255.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No