Information card for entry 4032189

Structure parameters

• Common name: BC-Ar
• Formula: C37 H38 Br N4 O3
• Calculated formula: C37 H38 Br N4 O3
• Title of publication: Construction of the Bacteriochlorin Macrocycle with Concomitant Nazarov Cyclization To Form the Annulated Isocyclic Ring: Analogues of Bacteriochlorophyll a.
• Authors of publication: Zhang, Shaofei; Lindsey, Jonathan S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 2489 - 2504
• a: 9.4036 ± 0.0012 Å
• b: 13.463 ± 0.002 Å
• c: 14.262 ± 0.002 Å
• α: 68.045 ± 0.005°
• β: 86.331 ± 0.007°
• γ: 72.802 ± 0.007°
• Cell volume: 1597.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No