Information card for entry 4504565

Structure parameters

• Formula: C15 H26 I3 N3
• Calculated formula: C15 H26 I3 N3
• SMILES: I[I-]I.N(C(C)C)C(NC(C)C)=[NH+]c1c(cccc1C)C
• Title of publication: Hydrogen Bonding Motifs ofN,N‘,N‘ ‘-Trisubstituted Guanidinium Cations with Spherical and Rodlike Monoanions: Syntheses and Structures of I-, I3-, and SCN-Salts
• Authors of publication: Said, Farouq F.; Bazinet, Patrick; Ong, Tiow-Gan; Yap, Glenn P. A.; Richeson, Darrin S.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 258
• a: 8.8864 ± 0.0019 Å
• b: 10.103 ± 0.002 Å
• c: 13.598 ± 0.003 Å
• α: 79.331 ± 0.003°
• β: 78.375 ± 0.003°
• γ: 64.249 ± 0.003°
• Cell volume: 1070.4 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No