Information card for entry 4309321

Structure parameters

• Formula: C76 H102 F12 Fe N2 O18 P2
• Calculated formula: C76 H98 F12 Fe N2 O18 P2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[NH2+]Cc1ccc(C)cc1)[cH]1[cH]5[cH]6[cH]7[c]81C[NH2+]Cc1ccc(C)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1CCOCCOCCOc2ccccc2OCCOCCOCCOc2ccccc12.O1CCOCCOCCOc2ccccc2OCCOCCOCCOc2ccccc12.O.O
• Title of publication: Chemical and Electrochemical Formation of Pseudorotaxanes Composed of Alkyl(ferrocenylmethyl)ammmonium and Dibenzo[24]crown-8
• Authors of publication: Masaki Horie; Yuji Suzaki; Kohtaro Osakada
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5844 - 5853
• a: 10.568 ± 0.007 Å
• b: 18.641 ± 0.012 Å
• c: 22.41 ± 0.02 Å
• α: 78.21 ± 0.03°
• β: 82.02 ± 0.03°
• γ: 69.27 ± 0.02°
• Cell volume: 4031 ± 5 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.342
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No