Information card for entry 7035610

Structure parameters

• Formula: C53.5 H41 Cu N O2 P3
• Calculated formula: C53.5 H41 Cu N O2 P3
• SMILES: C(#Cc1ccc(cc1)N(=O)=O)[Cu]12[P](c3ccccc3)(c3c(cccc3)[P]1(c1ccccc1)c1ccccc1)c1ccccc1[P]2(c1ccccc1)c1ccccc1.c1ccc(cc1)C
• Title of publication: Alkynyl triphosphine copper complexes: synthesis and photophysical studies.
• Authors of publication: Chakkaradhari, Gomathy; Belyaev, Andrey A.; Karttunen, Antti J.; Sivchik, Vasily; Tunik, Sergey P.; Koshevoy, Igor O.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 29
• Pages of publication: 13294 - 13304
• a: 23.383 ± 0.001 Å
• b: 16.5769 ± 0.0006 Å
• c: 24.6246 ± 0.0009 Å
• α: 90°
• β: 113.316 ± 0.002°
• γ: 90°
• Cell volume: 8765.5 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0733
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No