Information card for entry 4070093

Structure parameters

• Formula: C13 H14 Br N S
• Calculated formula: C13 H14 Br N S
• SMILES: c1(c(csc1)Br)Nc1c(cc(cc1C)C)C
• Title of publication: Synthesis and Characterization of a New Thiophene-Bridged Diamidophosphine [NPN] Donor Set and Its Coordination Chemistry with Zirconium(IV): Unexpected Deprotonation−Lithiation Sequence with a Mesitylaminothiophene Precursor
• Authors of publication: Ménard, Gabriel; Jong, Howard; Fryzuk, Michael D.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5253
• a: 19.112 ± 0.0016 Å
• b: 7.1497 ± 0.0006 Å
• c: 18.9027 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2583 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No