Information card for entry 7122493

Structure parameters

• Common name: Bronzaphyrin
• Chemical name: Octaethyldithiabronzaphyrin
• Formula: C52 H54 F12 N4 O8 S2
• Calculated formula: C52 H54 F12 N4 O8 S2
• Title of publication: Revisiting the intense NIR active bronzaphyrin, a 26-π aromatic expanded porphyrin: synthesis and structural analysis.
• Authors of publication: Kishore, M. V. Nanda; Panda, Pradeepta K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 93
• Pages of publication: 13135 - 13138
• a: 12.4875 ± 0.0004 Å
• b: 12.9069 ± 0.0004 Å
• c: 16.8517 ± 0.0006 Å
• α: 90°
• β: 98.078 ± 0.001°
• γ: 90°
• Cell volume: 2689.12 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0751
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No