Information card for entry 4503714

Structure parameters

• Formula: C20 H16 Mn N10 S2
• Calculated formula: C20 H16 Mn N10 S2
• SMILES: c1([n](cc[nH]1)[Mn](N=C=S)([n]1c([nH]cc1)/N=N/c1ccccc1)N=C=S)/N=N/c1ccccc1
• Title of publication: Molecular to Supramolecular Structure: Influence of Coordination Environment in Azo-dye Complexes
• Authors of publication: Pramanik, Avijit; Das, Gopal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 3107
• a: 14.7423 ± 0.0004 Å
• b: 11.6833 ± 0.0003 Å
• c: 14.3886 ± 0.0004 Å
• α: 90°
• β: 113.668 ± 0.002°
• γ: 90°
• Cell volume: 2269.82 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No