Information card for entry 7054895

Structure parameters

• Chemical name: (2E)-N-(2,4-dichlorophenyl)-2-(2,3,4,4a-tetrahydro-1H-xanthen-1-ylidene)hydrazinecarbothioamide
• Formula: C52 H46 N6 O9 S2
• Calculated formula: C52 H46 N6 O9 S2
• Title of publication: Robustness of a thioamide {⋯H‒N‒CS}2synthon: synthesis and the effect of substituents on the formation of layered to cage-like supramolecular networks in coumarin‒thiosemicarbazone hybrids
• Authors of publication: Hameed, Aminah; Shafiq, Zahid; Yaqub, Muhammad; Hussain, Mazhar; Ahmad, Hafiz Badaruddin; Tahir, Muhammad Nawaz; Naseer, Muhammad Moazzam
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 8
• Pages of publication: 6052
• a: 13.2436 ± 0.0006 Å
• b: 18.3753 ± 0.001 Å
• c: 19.6353 ± 0.0011 Å
• α: 90°
• β: 102.698 ± 0.002°
• γ: 90°
• Cell volume: 4661.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No