Information card for entry 7220898

Structure parameters

• Common name: BzHAT-MeOH
• Chemical name: 4-benzylidenehydrazino-5-(4-chlorobenzoyl)-2-phenylaminothiazole
• Formula: C24 H21 Cl N4 O2 S
• Calculated formula: C24 H21 Cl N4 O2 S
• SMILES: c1(ccc(cc1)C(=O)c1c(nc(Nc2ccccc2)s1)N/N=C/c1ccccc1)Cl.OC
• Title of publication: Propeller-shaped molecules with a thiazole hub: structural landscape and hydrazone cap mediated tunable host behavior in 4-hydrazino-1,3-thiazoles
• Authors of publication: Titus, Sarah; Sreejalekshmi, Kumaran G.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 31
• Pages of publication: 5978
• a: 9.6388 ± 0.0003 Å
• b: 16.1889 ± 0.0004 Å
• c: 14.8442 ± 0.0005 Å
• α: 90°
• β: 91.076 ± 0.001°
• γ: 90°
• Cell volume: 2315.9 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No