Information card for entry 1551631

Structure parameters

• Formula: C12 H31 Cl2 N3 O S3
• Calculated formula: C12 H30 Cl2 N3 O S3
• SMILES: [Cl-].[Cl-].O.SCC[NH+]1CCN(CC[NH+](CC1)CCS)CCS
• Title of publication: Synthesis and Crystal Structure of 1,4,7-Tris(2-mercaptoethyl)-1,4,7-triazacyclononane
• Authors of publication: MIKURIYA, Masahiro; MIYOSHI, Kazufumi; KURANO, Shuhei; TAGUCHI, Jun; KOTERA, Takanori; YOSHIOKA, Daisuke
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2015
• Journal volume: 31
• Journal issue: 0
• Pages of publication: 59
• a: 9.9553 ± 0.0013 Å
• b: 13.7164 ± 0.0019 Å
• c: 14.724 ± 0.002 Å
• α: 90°
• β: 102.528 ± 0.002°
• γ: 90°
• Cell volume: 1962.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No