Information card for entry 1507801

Structure parameters

• Formula: C49 H37 N2 O5
• Calculated formula: C49 H37 N2 O5
• SMILES: O=C1N(c2c(cccc2C(C)C)C(C)C)C(=O)c2ccc3c4cccc5c(ccc(c6ccc1c2c36)c45)c1ccc2c3c(cccc13)C(=O)N(C2=O)CCCO
• Title of publication: Energy Transfer in Near-Orthogonally Arranged Chromophores Separated through a Single Bond
• Authors of publication: Cheriya, Rijo T.; Joy, Jimmy; Alex, Andrews P.; Shaji, Anil; Hariharan, Mahesh
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 23
• Pages of publication: 12489
• a: 10.4825 ± 0.0003 Å
• b: 12.3742 ± 0.0004 Å
• c: 16.3558 ± 0.0005 Å
• α: 83.7391 ± 0.0018°
• β: 86.7693 ± 0.0018°
• γ: 68.5231 ± 0.0016°
• Cell volume: 1962.16 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No