Information card for entry 4314750

Structure parameters

• Formula: C36 H53 B Cu N6 P S3
• Calculated formula: C36 H53 B Cu N6 P S3
• SMILES: Cn1c2=[S][Cu]3([P](C4CCCCC4)(C4CCCCC4)C4CCCCC4)[S]=c4n(ccn4C)[B](n4ccn(c4=[S]3)C)(n2cc1)c1ccccc1
• Title of publication: Surface Science of Soft Scorpionates
• Authors of publication: Dawn Wallace; Edward J. Quinn; David R. Armstrong; John Reglinski; Mark D. Spicer; W. Ewen Smith
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1420 - 1427
• a: 9.8533 ± 0.0002 Å
• b: 10.0078 ± 0.0002 Å
• c: 19.8773 ± 0.0004 Å
• α: 90.41 ± 0.001°
• β: 94.723 ± 0.001°
• γ: 106.028 ± 0.001°
• Cell volume: 1876.59 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No