Information card for entry 4070617

Structure parameters

• Formula: C16 H12 N4 O8 Re2
• Calculated formula: C16 H12 N4 O8 Re2
• SMILES: C([Re]1(C#[O])(C#[O])(C#[O])[N]2CCCN3C=2C2=[N](CCCN12)[Re]3(C#[O])(C#[O])(C#[O])C#[O])#[O]
• Title of publication: Unprecedented Reduction of 2,2′-Bipyrimidine in a One-Pot Synthesis of Neutral Rhenium(I)-Based Molecular Rectangles
• Authors of publication: Wu, Jing-Yun; Thanasekaran, P.; Cheng, Yi-Wei; Lee, Chung-Chou; Manimaran, B.; Rajendran, T.; Liao, Rong-Tang; Lee, Gene-Hsiang; Peng, Shie-Ming; Lu, Kuang-Lieh
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 9
• Pages of publication: 2141
• a: 12.0644 ± 0.0004 Å
• b: 14.0753 ± 0.0004 Å
• c: 11.8832 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2017.89 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No