Information card for entry 4511955

Structure parameters

• Formula: C102 H56 Cd8 N68 O8
• Calculated formula: C102 H56 Cd8 N68 O8
• SMILES: [Cd]12345[n]6n7[Cd]89%10%11n%12[n]%13[Cd]%14%15%16([n]%17[n]%18[Cd]%19%20%21%22[n]%23c(cccc%23c%18[nH]c%17c%17[n]%16ccnc%17)c%16n%19[n]%17[Cd]%18%19%23([n]%24c(c%25[n]%19n%21c(n%25)c%19[n]%20ccnc%19)cccc%24c%19[n]%18n%18[Cd]%20%21([n]%24ccncc%24c%24[n]%20n1c(n%24)c1[n]3c(c6nc7c3[n]%10ccnc3)ccc1)([n]1c(c%18n%19)cncc1)[n]1n3[Cd]67%10(n%18[n]%19[Cd]%20%24([n]%25c(c%26[n]%24[n]%15c([nH]%26)c%15[n]%14ccnc%15)cccc%25c%14n%20[n]6c(c6[n]7ccnc6)n%14)([n]6c(cncc6)c%19nc%18c6[n]%10c(c3nc1c1[n]%21ccnc1)ccc6)[O]%11%22)[O]5%23)[n]1c(c%17n%16)cncc1)[n]1c(cncc1)c%13nc%12c1[n]8c(c3n9[n]4c(c4[n]2ccnc4)n3)ccc1.O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: A Series of d10Metal Clusters Constructed by 2,6-Bis[3-(pyrazin-2-yl)-1,2,4-triazolyl]pyridine: Crystal Structures and Unusual Luminescences
• Authors of publication: Pan, Jie; Jiang, Fei-Long; Wu, Ming-Yan; Chen, Lian; Gai, Yan-Li; Bawaked, Salem M.; Mokhtar, Mohamed; AL-Thabaiti, Shaeel A.; Hong, Mao-Chun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5011
• a: 17.9776 ± 0.0004 Å
• b: 18.9548 ± 0.0005 Å
• c: 23.0341 ± 0.0006 Å
• α: 103.422 ± 0.002°
• β: 112.134 ± 0.002°
• γ: 101.695 ± 0.002°
• Cell volume: 6695.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No