Information card for entry 2004140

Structure parameters

• Chemical name: N,N'[1,1'-dimethylene-3,3'-biisoquinoline 2,2'-dioxide]4,13-diaza-18-crown-6 sodium bromide
• Formula: C32 H40 Br N4 Na O7
• Calculated formula: C32 H40 Br N4 Na O7
• SMILES: [Na]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)Cc1n(c(cc2ccccc12)c1cc2ccccc2c(n1=[O]7)C9)=[O]6.[Br-].O
• Title of publication: Inclusion Complex of <i>N</i>,<i>N</i>'-(1,1'-Dimethylene-3,3'-biisoquinoline 2,2'-dioxide)-4,13-diaza-18-crown-6 with Sodium Bromide
• Authors of publication: Suwinska, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2232 - 2235
• a: 10.625 ± 0.001 Å
• b: 12.598 ± 0.002 Å
• c: 13.551 ± 0.001 Å
• α: 101.85 ± 0.01°
• β: 112.3 ± 0.01°
• γ: 90.66 ± 0.01°
• Cell volume: 1634.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.105
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No