Information card for entry 7214558

Structure parameters

• Formula: C29 H36 N10 O10 S
• Calculated formula: C29 H36 N10 O10 S
• SMILES: S(=O)(C)C.N(CCNC(=O)Nc1ccc(cc1)N(=O)=O)(CCNC(=O)Nc1ccc(cc1)N(=O)=O)CCNC(=O)Nc1ccc(cc1)N(=O)=O
• Title of publication: A supramolecular dual-host based ion-pair induced formation of 1D coordination polymer
• Authors of publication: Chutia, Romen; Dey, Sandeep Kumar; Das, Gopal
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 45
• Pages of publication: 9641
• a: 12.6341 ± 0.0008 Å
• b: 35.035 ± 0.002 Å
• c: 8.0278 ± 0.0005 Å
• α: 90°
• β: 104.375 ± 0.003°
• γ: 90°
• Cell volume: 3442.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1497
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No