Information card for entry 4070615

Structure parameters

• Formula: C36 H32 N12 O12 Re4
• Calculated formula: C36 H32 N12 O12 Re4
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])N3CCC[N]4=C3C3=[N]1CCCN3[Re]4(C#[O])(C#[O])(C#[O])[n]1cc[n](cc1)[Re]1(C#[O])(C#[O])(C#[O])N3CCC[N]4=C3C3=[N]1CCCN3[Re]4(C#[O])(C#[O])(C#[O])[n]1cc[n]2cc1
• 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: 9.4514 ± 0.0001 Å
• b: 13.0932 ± 0.0002 Å
• c: 17.4539 ± 0.0001 Å
• α: 90°
• β: 95.338 ± 0.001°
• γ: 90°
• Cell volume: 2150.54 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0602
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.064
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No