Information card for entry 7015158

Structure parameters

• Formula: C26 H26 Br Cu N3 P S2
• Calculated formula: C26 H26 Br Cu N3 P S2
• SMILES: [Cu](Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[S]=C(NC)N/N=C(\C)c1sccc1
• Title of publication: Thiosemicarbazone derivatives of nickel and copper: the unprecedented coordination of furan ring in octahedral nickel(II) and of triphenylphosphine in three-coordinate copper(I) complexes.
• Authors of publication: Lobana, Tarlok Singh; Kumari, Poonam; Sharma, Rekha; Castineiras, Alfonso; Butcher, Ray Jay; Akitsu, Takashiro; Aritake, Yoshikazu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 13
• Pages of publication: 3219 - 3228
• a: 10.4662 ± 0.0011 Å
• b: 11.0814 ± 0.0012 Å
• c: 13.6967 ± 0.0015 Å
• α: 70.189 ± 0.002°
• β: 71.693 ± 0.002°
• γ: 63.524 ± 0.002°
• Cell volume: 1312.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No