Information card for entry 4301988

Structure parameters

• Formula: C78 H52 N4 O20 Re4
• Calculated formula: C78 H52 N4 O20 Re4
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])[n]3ccc(cc3)c3cc[n](cc3)[Re]3(C#[O])(C#[O])(C#[O])Oc4c5c(c6O[Re](C#[O])(C#[O])(C#[O])([n]7ccc(cc7)c7cc[n](cc7)[Re]7(C#[O])(C#[O])(C#[O])Oc8c9c(c(O1)c1c(O2)c(c(c(c81)O7)C)C)cccc9)Oc1c(c(c(c4c61)O3)C)C)cccc5.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Ground and Excited Electronic States of Quininone-Containing Re(I)-Based Rectangles: a Comprehensive Study of Their Preparation, Electrochemistry, and Photophysics
• Authors of publication: Dibyendu Bhattacharya; Malaichamy Sathiyendiran; Tzuoo-Tsair Luo; Che-Hao Chang; Yu-Hsiang Cheng; Ching-Yao Lin; Gene-Hsiang Lee; Shie-Ming Peng; Kuang-Lieh Lu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3731 - 3742
• a: 10.466 ± 0.0004 Å
• b: 15.1619 ± 0.0006 Å
• c: 22.805 ± 0.0009 Å
• α: 90°
• β: 102.346 ± 0.0009°
• γ: 90°
• Cell volume: 3535.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.099
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No