Information card for entry 1546836

Structure parameters

• Formula: C0 H18 B69 Mg7 N0 O126
• Calculated formula: B69 H18 Mg7 O126
• SMILES: [Mg]12345[O]6[B]78[O]9[Mg]%10%11%12[O]%13B(O)O[B]%14%15OB(O)OB(O[B]%16%17OB(OB(O[B]%18%13[O]%11[B]%11%13OB%19O[B]%20%21OB(O)OB%22O[B]%23%24OB%25O[B]%26%27OB(O)OB(O[B]%28%29OB(O)OB%30O[B]%31%32OB%33O[B]%34%35OB(O)OB(O[B]%36%37OB(O)OB%38O[B]%39%40OB%41O[B]%42(OB(O)OB(O%20)O%42)OB(O)[O]%23[Mg]%20%23([O]%41[B]%41%42OB%43O[B]%44%45OB(O)OB%46O[B]%47%48OB%49O[B]%50%51OB(O)OB(O[B]%52%53OB(O)OB%54O[B]%55(OB9O%14)[O]([Mg]9([O]%49[B]%14(OB(O%36)[O]%36[Mg]([O]%39B(O)O%34)([O]%33[B]%33(OB(O%52)[O]9[B]%36([O]2%14)[O]3%33)[O]%32[Mg]2([O]%31B(O)O%26)([O]%25[B]3(OB(O%16)[O]%12[B]6([O]53)[O]2B(O%28)O7)[O]%24%20)[O]%29%30)([O]%37%38)[O]%40%41)[O]%48[Mg]2([O]%47B(O)O[B]3(OB(O)OB(O%44)O3)OB(O%18)[O]%112)([O]%45%46)[O]%43[B]([O]1%13)([O]4%42)[O]%19%23)([O]%53%54)[O]8%55)B(O)O%50)O%51)[O]%21%22)O%35)O%27)[O]%10%17)O)O%15
• Title of publication: A novel supramolecular magnesoborate framework with snowflake-like channels built by unprecedented huge B ₆₉ cluster cages
• Authors of publication: Wang, Jia-Jia; Yang, Guo-Yu
• Journal of publication: Chemical Communications
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 75
• Pages of publication: 10398 - 10401
• a: 26.1715 ± 0.0002 Å
• b: 26.1715 ± 0.0002 Å
• c: 15.3862 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9126.81 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No