Information card for entry 7110631

Structure parameters

• Formula: C104 H104 Cl2 Cr7 N28 O6
• Calculated formula: C104 H104 Cl2 Cr7 N28 O6
• SMILES: [Cr]1234([Cr]5678[Cr]9%10%11%12[Cr]%13%14%15%16[Cr]%17%18%19%20[Cr]%21%22%23%24[Cr](Cl)([n]%25c(N%21c%21[n]%17c(N%13c%13[n]9c(N5c5[n]1cccc5)ccc%13)ccc%21)cccc%25)([n]1c(N%22c5[n]%18c(N%14c9[n]%10c(N6c6[n]2cccc6)ccc9)ccc5)cccc1)([n]1c(N%23c2[n]%19c(N%15c5[n]%11c(N7c6[n]3cccc6)ccc5)ccc2)cccc1)[n]1c(N%24c2[n]%20c(N%16c3[n]%12c(N8c5[n]4cccc5)ccc3)ccc2)cccc1)Cl.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: A linear metal string [Cr7(μ7-teptra)4Cl2] complex with delocalized heptachromium(II) multiple bonds (teptraH3 = tetrapyridyltriamine)
• Authors of publication: Chen, Yu-Hua; Lee, Chung-Chou; Wang, Chih-Chieh; Lee, Gene-Hsiang; Lai, Shie-Yang; Li, Feng-Yin; Mou, Chung-Yuan; Peng, Shie-Ming
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 1667
• a: 35.2074 ± 0.0002 Å
• b: 15.0195 ± 0.0003 Å
• c: 19.6563 ± 0.0004 Å
• α: 90°
• β: 98.615 ± 0.001°
• γ: 90°
• Cell volume: 10276.9 ± 0.3 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 6
• 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: 0.1534
• Residual factor for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections: 0.3228
• Weighted residual factors for significantly intense reflections: 0.2945
• Goodness-of-fit parameter for all reflections: 1.143
• Goodness-of-fit parameter for significantly intense reflections: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No