Information card for entry 7216602

Structure parameters

• Formula: C48 H44 B2 Cu F8 N4 S4
• Calculated formula: C48 H44 B2 Cu F8 N4 S4
• SMILES: [B](F)(F)(F)[F-].c1(ccccc1)S(c1ccccc1)=[NH][Cu]([NH]=S(c1ccccc1)c1ccccc1)([NH]=S(c1ccccc1)c1ccccc1)[NH]=S(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Structural diversity within the products of the reaction of Ph2SNH with copper(ii) tetrafluoroborate
• Authors of publication: Holmes, Kathryn E.; Kelly, Paul F.; Elsegood, Mark R. J.
• Journal of publication: CrystEngComm
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 90
• Pages of publication: 545 - 547
• a: 9.5206 ± 0.0007 Å
• b: 10.6097 ± 0.0007 Å
• c: 13.0115 ± 0.0009 Å
• α: 102.414 ± 0.002°
• β: 100.311 ± 0.002°
• γ: 107.168 ± 0.002°
• Cell volume: 1184.26 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0399
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No