Information card for entry 4345291

Structure parameters

• Common name: Methylene blue copper dichloride
• Chemical name: copper(I) 3,7-bis(Dimethylamino)-phenothiazin-5-ium chloride
• Formula: C16 H18 Cl2 Cu N3 S
• Calculated formula: C16 H18 Cl2 Cu N3 S
• SMILES: [Cu](Cl)(Cl)N1c2c(Sc3cc(N(C)C)ccc13)cc(cc2)N(C)C
• Title of publication: Hierarchy of Supramolecular Arrangements and Building Blocks: Inverted Paradigm of Crystal Engineering in the Unprecedented Metal Coordination of Methylene Blue.
• Authors of publication: Canossa, Stefano; Bacchi, Alessia; Graiff, Claudia; Pelagatti, Paolo; Predieri, Giovanni; Ienco, Andrea; Manca, Gabriele; Mealli, Carlo
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 3512 - 3516
• a: 7.7053 ± 0.0003 Å
• b: 9.9702 ± 0.0007 Å
• c: 11.2564 ± 0.0008 Å
• α: 86.236 ± 0.006°
• β: 71.67 ± 0.006°
• γ: 80.892 ± 0.005°
• Cell volume: 810.41 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.7 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No