Information card for entry 7041330

Structure parameters

• Common name: complex1
• Formula: C176 H144 Cl12 F16 O34 Se16 Zr12
• Calculated formula: C176 H144 Cl12 F16 O34 Se16 Zr12
• SMILES: c1(ccc(cc1)F)[Se]1=[O][Zr]234567(O[Se](c8ccc(cc8)F)=[O][Zr]89%10%11(O1)(O[Se](=[O]2)c1ccc(F)cc1)([cH]1[cH]8[cH]9[cH]%10[cH]%111)(Cl)[O]=[Se](O[Zr]1289%10%11([O]=[Se](c%12ccc(cc%12)F)O[Zr]%12%13%14%15([O]=[Se](O[Zr]%16%17%18%19%20%21([O]=[Se](c%22ccc(cc%22)F)O[Zr]%22%23%24%25([O]=[Se](c%26ccc(F)cc%26)O%16)(O[Se](=[O]%17)c%16ccc(F)cc%16)([cH]%16[cH]%22[cH]%23[cH]%24[cH]%25%16)(Cl)[O]=[Se](O[Zr]%16%17%22%23%24%25([O]=[Se](c%26ccc(cc%26)F)O[Zr]%26%27%28%29([O]=[Se](O3)c3ccc(F)cc3)(O[Se](c3ccc(F)cc3)=[O]%16)([O]=[Se](O%17)c3ccc(F)cc3)([cH]3[cH]%26[cH]%27[cH]%28[cH]%293)Cl)([cH]3[cH]%22[cH]%23[cH]%24[cH]%253)Cl)c3ccc(F)cc3)([cH]3[cH]%18[cH]%19[cH]%20[cH]%213)Cl)c3ccc(F)cc3)(O[Se](c3ccc(F)cc3)=[O]1)([O]=[Se](O2)c1ccc(F)cc1)([cH]1[cH]%12[cH]%13[cH]%14[cH]%151)Cl)([cH]1[cH]8[cH]9[cH]%10[cH]%111)Cl)c1ccc(F)cc1)([cH]1[cH]4[cH]5[cH]6[cH]71)Cl.O([Zr]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)Cl)[Zr]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)Cl.O([Zr]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)Cl)[Zr]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)Cl
• Title of publication: A novel octa-nuclear 32-membered zirconocene macrocycle based on the aromatic selenite.
• Authors of publication: Yao, Nian-Tao; Zhang, Ru-Fen; Zhang, Shao-Liang; Li, Qian-Li; Ma, Chun-Lin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 2
• Pages of publication: 524 - 528
• a: 33.363 ± 0.008 Å
• b: 33.363 ± 0.008 Å
• c: 39.701 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 44191 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.1439
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No