Information card for entry 2211895

Structure parameters

• Chemical name: catena[[(4,7-phenanthrolin-4-ium-κN^7^)(thiocyanato-κ<i>S</i>)copper(I)]- μ-thiocyanato-κ^2^N:S]
• Formula: C14 H9 Cu N4 S2
• Calculated formula: C14 H9 Cu N4 S2
• SMILES: [Cu](SC#N)([n]1c2c(c3ccc[nH+]c3cc2)ccc1)(N=C=S)[S]=C=N[Cu](SC#N)[n]1c2c(c3ccc[nH+]c3cc2)ccc1
• Title of publication: A non-centrosymmetric one-dimensional coordination polymer: <i>catena</i>[[(4,7-phenanthrolin-4-ium-κ<i>N</i>^7^)(thiocyanato-κ<i>S</i>)copper(I)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>]
• Authors of publication: LaDuca, Robert L.; Schottenfeld, Jodi; Rarig, Randy S.; Zubieta, Jon A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m278 - m280
• a: 5.6662 ± 0.0003 Å
• b: 10.1801 ± 0.0006 Å
• c: 24.2927 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1401.26 ± 0.14 ų
• Cell temperature: 94 ± 2 K
• Ambient diffraction temperature: 94 ± 2 K
• Number of distinct elements: 5
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes