Information card for entry 1569039

Structure parameters

• Formula: C18 H23 Cl N2 O S3
• Calculated formula: C18 H23 Cl N2 O S3
• Title of publication: Functionalization and Coordination Effects on the Structural Chemistry of Pendant Arm Derivatives of 1,4,7-trithia-10-aza-cyclododecane ([12]aneNS3)
• Authors of publication: Caltagirone, Claudia; Aragoni, Maria Carla; Arca, Massimiliano; Blake, Alexander John; Demartin, Francesco; Garau, Alessandra; Podda, Enrico; Pop, Alexandra; Lippolis, Vito; Silvestru, Cristian
• Journal of publication: Crystals
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 616
• a: 8.4811 ± 0.0006 Å
• b: 9.8093 ± 0.0007 Å
• c: 11.8739 ± 0.0009 Å
• α: 99.469 ± 0.002°
• β: 99.016 ± 0.002°
• γ: 93.623 ± 0.002°
• Cell volume: 958.31 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No