Information card for entry 4306537

Structure parameters

• Formula: C39 H27 Fe N6 S3
• Calculated formula: C39 H27 Fe N6 S3
• SMILES: [Fe]123([n]4cccc4=C(c4n1ccc4)c1sccc1)([n]1cccc1=C(c1n2ccc1)c1sccc1)[n]1cccc1=C(c1n3ccc1)c1sccc1
• Title of publication: Optical Effects of S-Oxidation and Mn+ Binding in meso-Thienyl Dipyrrin Systems and of Stepwise Bromination of 4,4-Difluoro-8-(2,5-dibromo-3-thienyl)-4-bora-3a,4a-diaza-s-indacene
• Authors of publication: Shin Hei Choi; Kibong Kim; June Jeon; Bhupal Meka; Daniela Bucella; Keliang Pang; Snehadrinarayan Khatua; Junseong Lee; David G. Churchill
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11071 - 11083
• a: 14.6785 ± 0.0011 Å
• b: 14.3529 ± 0.0011 Å
• c: 16.9461 ± 0.0012 Å
• α: 90°
• β: 113.556 ± 0.002°
• γ: 90°
• Cell volume: 3272.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1766
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No