Information card for entry 1569037

Structure parameters

• Formula: C15 H22 Br N S3
• Calculated formula: C15 H22 Br N 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: 8.0769 ± 0.0006 Å
• b: 8.5225 ± 0.0006 Å
• c: 12.5476 ± 0.0009 Å
• α: 99.941 ± 0.006°
• β: 96.608 ± 0.006°
• γ: 93.121 ± 0.006°
• Cell volume: 842.66 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No