Information card for entry 2005523

Structure parameters

• Chemical name: Bis(bis(1,10-phenanthroline)cyanocopper(II) isothiocyanate) Phenanthroline Pentahemihydrate
• Formula: C64 H51 Cu2 N14 O5.5 S2
• Calculated formula: C64 H51 Cu2 N14 O5.5 S2
• Title of publication: Cyanobis(1,10-phenanthroline-<i>N</i>,<i>N</i>')copper(II) Isothiocyanate‒Phenanthroline‒Water (2/1/5.5)
• Authors of publication: Potočňák, I.; Dunaj-Jurčo, M.; Mikloš, D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2406 - 2409
• a: 10.175 ± 0.008 Å
• b: 14.146 ± 0.014 Å
• c: 39.575 ± 0.035 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5696 ± 9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 4 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections: 0.2088
• Weighted residual factors for significantly intense reflections: 0.1635
• Goodness-of-fit parameter for all reflections: 0.99
• Goodness-of-fit parameter for significantly intense reflections: 1.018
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No