Information card for entry 7041325

Structure parameters

• Formula: C81 H75 Cl6 Na O27 Zn4
• Calculated formula: C81 H63 Cl6 Na O24 Zn4
• Title of publication: Halochromic coordination polymers based on a triarylmethane dye for reversible detection of acids.
• Authors of publication: Zavakhina, Marina S.; Yushina, Irina V.; Samsonenko, Denis G.; Dybtsev, Danil N.; Fedin, Vladimir P.; Argent, Stephen P.; Blake, Alexander J.; Schröder, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 2
• Pages of publication: 465 - 470
• a: 19.0345 ± 0.0002 Å
• b: 19.0345 ± 0.0002 Å
• c: 41.0567 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12882.4 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No