Information card for entry 4512941

Structure parameters

• Formula: C30 H38 I N2 O7.5 S
• Calculated formula: C30 H38 I N2 O7.5 S
• SMILES: C(C(COc1ccc(cc1)NC(=O)CC[N+]1(CCCC1)C)O)Oc1ccccc1.c1(ccc(cc1)I)S(=O)(=O)[O-].C(C)O
• Title of publication: Case Study on the Interpretation of Crystal Structures Inducing Preferential Enrichment Based on the Graph Set Analysis of Hydrogen Bond Motifs
• Authors of publication: Iwama, Sekai; Takahashi, Hiroki; Tsue, Hirohito; Tamura, Rui
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 3052
• a: 13.672 ± 0.003 Å
• b: 14.846 ± 0.004 Å
• c: 16.641 ± 0.004 Å
• α: 102.543 ± 0.003°
• β: 102.772 ± 0.003°
• γ: 103.852 ± 0.0018°
• Cell volume: 3065.4 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.105
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No