Information card for entry 7122585

Structure parameters

• Formula: C36 H36 N6
• Calculated formula: C36 H36 N6
• Title of publication: Diazachlorin and diazabacteriochlorin for one- and two-photon photodynamic therapy.
• Authors of publication: Longevial, Jean-François; Yamaji, Ayaka; Aggad, Dina; Kim, Gakhyun; Chia, Wen Xi; Nishimura, Tsubasa; Miyake, Yoshihiro; Clément, Sébastien; Oh, Juwon; Daurat, Morgane; Nguyen, Christophe; Kim, Dongho; Gary-Bobo, Magali; Richeter, Sébastien; Shinokubo, Hiroshi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 98
• Pages of publication: 13829 - 13832
• a: 13.0765 ± 0.0006 Å
• b: 13.7569 ± 0.0006 Å
• c: 8.1842 ± 0.0004 Å
• α: 90°
• β: 101.42 ± 0.001°
• γ: 90°
• Cell volume: 1443.13 ± 0.12 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No