Information card for entry 7054589

Structure parameters

• Formula: C50 H44 B Cu N7 S2
• Calculated formula: C50 H44 B Cu N7 S2
• SMILES: [Cu]123([S]=C(S1)N(CC)CC)[n]1n([BH](n4[n]2c(cc4c2ccccc2)c2ccccc2)n2[n]3c(cc2c2ccccc2)c2ccccc2)c(cc1c1ccccc1)c1ccccc1
• Title of publication: Copper hydrotris(3,5-diphenylpyrazolyl)borate dithiocarbamates: mimicking green copper proteins
• Authors of publication: Harding, David J.; Phonsri, Wasinee; Harding, Phimphaka; Sirirak, Jitnapa; Tangtirungrotechai, Yuthana; Webster, Richard D.; Adams, Harry
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 1498
• a: 13.9619 ± 0.0007 Å
• b: 25.3276 ± 0.0014 Å
• c: 12.567 ± 0.0006 Å
• α: 90°
• β: 104.037 ± 0.003°
• γ: 90°
• Cell volume: 4311.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1307
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No