Information card for entry 4510028

Structure parameters

• Formula: C12 H86 Cu3 K2 N12 Na4 Nb12 O61 Si V2
• Calculated formula: C12 H48 Cu3 K2 N12 Na4 Nb12 O61 Si V2
• SMILES: [Nb]1234([O]5[Nb]678([O]9[Nb]%10%11%12([O]%13[Nb]%14%15%16(O[Nb]%17%18%19([O]%20%21[Nb]%22%23%24(=O)[O]%25[Nb]%26%27(O[Nb]%28%29%30([O]%31([Si]%20([O]27%26)[O]%10%14[Nb]2([O]3[V]59(=O)[O]%122)(O%15)(O[Nb]2%21([O]1[V]%25(=O)([O]4%27)[O]%242)(O%17)=O)=O)[Nb]12([O]3[Nb]%31(O6)([O]%11[V]%133(=O)[O]%161)(O%28)=O)([O]%19[V]([O]%18%22)(=O)([O]%23%29)[O]%302)=[O][Cu]12([NH2]CC[NH2]2)([NH2]CC[NH2]1)[OH2])=O)(O8)=O)=O)=O)=[O][Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2)=O)=[O][Cu]12([NH2]CC[NH2]2)([NH2]CC[NH2]1)[OH2].[Na+].[Na+].[Na+].[Na+].[K+].[K+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Four Polyoxonibate-Based Inorganic‒Organic Hybrids Assembly from Bicapped Heteropolyoxonibate with Effective Antitumor Activity
• Authors of publication: Zhang, Ying; Shen, Jian-Qiang; Zheng, Li-Hua; Zhang, Zhi-Ming; Li, Yu-Xin; Wang, En-Bo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 110
• a: 28.942 ± 0.006 Å
• b: 27.294 ± 0.006 Å
• c: 13.568 ± 0.003 Å
• α: 90°
• β: 93.87 ± 0.03°
• γ: 90°
• Cell volume: 10694 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 10
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1477
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No