Information card for entry 4330087

Structure parameters

• Formula: C51 H80.32 N17 O5.16
• Calculated formula: C51 H75 N17 O3
• SMILES: C1CN=Cc2ccc(CN(C)Cc3ccc(C=NCCN4CCN=Cc5ccc(CN(C)Cc6ccc(C=NCCN1CCN=Cc1ccc(CN(C)Cc7ccc(C=NCC4)[nH]7)[nH]1)[nH]6)[nH]5)[nH]3)[nH]2.O.O.O
• Title of publication: Synthesis and X-ray Structures of Novel Macrocycles and Macrobicycles Containing N,N-Di(pyrrolylmethyl)-N-methylamine Moiety: Preliminary Anion Binding Study
• Authors of publication: Rajnish Kumar; Tapas Guchhait; Ganesan Mani
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9029 - 9038
• a: 34.044 ± 0.003 Å
• b: 11.7179 ± 0.0012 Å
• c: 34.807 ± 0.005 Å
• α: 90°
• β: 117.956 ± 0.003°
• γ: 90°
• Cell volume: 12265 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2508
• Weighted residual factors for all reflections included in the refinement: 0.2746
• 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