Information card for entry 1511794

Structure parameters

• Common name: Adamantyl mesityl BODIPY
• Chemical name: 4,4-Difluoro-3,5-di-(adamantyl)-8-mesityl-4-bora-3a,4a-diaza-s-indacene
• Formula: C38 H45 B F2 N2
• Calculated formula: C38 H45 B F2 N2
• SMILES: F[B]1(F)[n]2c(ccc2=C(c2n1c(C13CC4CC(C3)CC(C4)C1)cc2)c1c(cc(C)cc1C)C)C12CC3CC(C2)CC(C1)C3
• Title of publication: Understanding the Spectroscopic Properties and Aggregation Process of a New Emitting Boron Dipyrromethene (BODIPY)
• Authors of publication: Vu, Thanh Truc; Dvorko, Marina; Schmidt, Elena Y.; Audibert, Jean-Frédéric; Retailleau, Pascal; Trofimov, Boris A.; Pansu, Robert B.; Clavier, Gilles; Méallet-Renault, Rachel
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 10
• Pages of publication: 5373
• a: 14.0557 ± 0.0003 Å
• b: 11.4779 ± 0.0003 Å
• c: 19.3737 ± 0.0013 Å
• α: 90°
• β: 98.905 ± 0.007°
• γ: 90°
• Cell volume: 3087.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0616
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No