Information card for entry 4030959

Structure parameters

• Formula: C48 H32 Br2 Cl6 O8
• Calculated formula: C48 H32 Br2 Cl6 O8
• Title of publication: Synthesis, Photochemical Properties, and Cytotoxicities of 2H-Naphtho[1,2-b]pyran and Its Photodimers.
• Authors of publication: Ota, Motohiro; Sasamori, Takahiro; Tokitoh, Norihiro; Onodera, Takefumi; Mizushina, Yoshiyuki; Kuramochi, Kouji; Tsubaki, Kazunori
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5687 - 5695
• a: 11.7891 ± 0.0001 Å
• b: 17.3916 ± 0.0002 Å
• c: 17.8781 ± 0.0003 Å
• α: 74.6642 ± 0.0006°
• β: 74.5511 ± 0.0006°
• γ: 87.2285 ± 0.0008°
• Cell volume: 3406.36 ± 0.08 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.1322
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.2467
• Weighted residual factors for all reflections included in the refinement: 0.2734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No