Information card for entry 7044325

Structure parameters

• Common name: BiR
• Chemical name: N-(7-(dimethylamino)-5-phenyl-10-(o-tolyl)dibenzo[b,e]bismin-3(5H)-ylidene)-N-methylmethanaminium
• Formula: C32 H33 Bi F6 N3 P
• Calculated formula: C32 H33 Bi F6 N3 P
• SMILES: [Bi]1(c2cc(ccc2[C](c2c1cc(cc2)N(C)C)c1ccccc1C)N(C)C)c1ccccc1.C(#N)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Bismuth-rhodamine: a new red light-excitable photosensitizer
• Authors of publication: Hirayama, Tasuku; Mukaimine, Akari; Nishigaki, Kenta; Tsuboi, Hitomi; Hirosawa, Shusaku; Okuda, Kensuke; Ebihara, Masahiro; Nagasawa, Hideko
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.7064 ± 0.0018 Å
• b: 11.8965 ± 0.0017 Å
• c: 14.505 ± 0.002 Å
• α: 66.593 ± 0.006°
• β: 77.962 ± 0.006°
• γ: 70.259 ± 0.006°
• Cell volume: 1589.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No