Information card for entry 7230859

Structure parameters

• Common name: OxoSpiro-Chlorin
• Chemical name: 8-oxo-7-spiro((3,6-dipirydin-2-yl)-2,5-dihydro-1,2,4-triazinyl)5,10,15,20-tetraphenyl chlorin
• Formula: C57 H39 Cl2 N9 O
• Calculated formula: C57 H39 Cl2 N9 O
• Title of publication: New synthetic pathway leading to oxospirochlorins
• Authors of publication: Śniechowska, Justyna; Paluch, Piotr; Pawlak, Tomasz; Bujacz, Grzegorz D.; Danikiewicz, Witold; Potrzebowski, Marek J.
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 38
• Pages of publication: 21354
• a: 9.5173 ± 0.0005 Å
• b: 13.2143 ± 0.0007 Å
• c: 20.6062 ± 0.001 Å
• α: 105.758 ± 0.004°
• β: 92.806 ± 0.004°
• γ: 107.008 ± 0.005°
• Cell volume: 2361.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.2445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No