Information card for entry 2007956

Structure parameters

• Chemical name: 5,10,15,20-Tetrabutylbacteriochlorin
• Formula: C36 H50 N4
• Calculated formula: C36 H50 N4
• Title of publication: Structure and Conformation of Photosynthetic Pigments and Related Compounds. XI. 5,10,15,20-Tetrabutylbacteriochlorin
• Authors of publication: Senge, Mathias O.; Runge, Steffen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1917 - 1919
• a: 13.137 ± 0.005 Å
• b: 9.405 ± 0.005 Å
• c: 12.416 ± 0.008 Å
• α: 90°
• β: 96.72 ± 0.04°
• γ: 90°
• Cell volume: 1523.5 ± 1.4 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126 ± 2 K
• Number of distinct elements: 3
• 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: 0.091
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes