Information card for entry 2004626

Structure parameters

• Chemical name: Isothiocyanatobis(1,10-phenanthroline)copper(II) Tricyanomethanide
• Formula: C29 H16 Cu N8 S
• Calculated formula: C29 H16 Cu N8 S
• SMILES: [Cu]12([n]3c4c(ccc3)ccc3c4[n]1ccc3)([n]1c3c(ccc1)ccc1c3[n]2ccc1)N=C=S.C(C#N)(C#N)=C=[N-]
• Title of publication: Isothiocyanatobis(1,10-phenanthroline)copper(II) Tricyanomethanide
• Authors of publication: Potočňák, I.; Dunaj-Jurčo, M.; Mikloš, D.; Jäger, L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 532 - 535
• a: 7.93 ± 0.004 Å
• b: 11.018 ± 0.004 Å
• c: 15.512 ± 0.006 Å
• α: 96.01 ± 0.03°
• β: 98.93 ± 0.03°
• γ: 108 ± 0.03°
• Cell volume: 1256.4 ± 1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.1459
• Weighted residual factors for significantly intense reflections: 0.1198
• Goodness-of-fit parameter for all reflections: 0.969
• Goodness-of-fit parameter for significantly intense reflections: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No