Information card for entry 4029013

Structure parameters

• Common name: 10-NA
• Chemical name: 4-Benzenesulfonyl-2-formylpyrrole
• Formula: C11 H9 N O3 S
• Calculated formula: C11 H9 N O3 S
• Title of publication: Synthesis of 24 Bacteriochlorin Isotopologues, Each Containing a Symmetrical Pair of (13)C or (15)N Atoms in the Inner Core of the Macrocycle.
• Authors of publication: Chen, Chih-Yuan; Bocian, David F.; Lindsey, Jonathan S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 1001
• a: 12.5682 ± 0.0004 Å
• b: 7.3873 ± 0.0002 Å
• c: 11.2454 ± 0.0004 Å
• α: 90°
• β: 98.128 ± 0.001°
• γ: 90°
• Cell volume: 1033.59 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0359
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No