Information card for entry 7204417

Structure parameters

• Formula: C53 H57 N9 O9
• Calculated formula: C53 H57 N9 O9
• SMILES: C1CN(c2ccc(cc2)N(=O)=O)Cc2ccccc2OCCN2CCOc3ccccc3CN(c3ccc(cc3)N(=O)=O)CCN1CCN(c1ccc(cc1)N(=O)=O)Cc1ccccc1OCC2.C(#N)C
• Title of publication: A new class of three dimensional D-π-A trigonal cryptand derivatives for second-order nonlinear optics
• Authors of publication: Mukhopadhyay, Pritam; Bharadwaj, Parimal K.; Savitha, G.; Krishnan, Anu; Das, Puspendu K.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2002
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2237
• a: 12.473 ± 0.004 Å
• b: 21.974 ± 0.005 Å
• c: 36.982 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10136 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2868
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK-alpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No