Information card for entry 4507840

Structure parameters

• Formula: C14 H40 Mo6 N2 Na4 O43 P4
• Calculated formula: C14 H14 Mo6 N2 Na4 O43.01 P4
• SMILES: C12(Cc3c[nH+]ccc3)O[Mo]34(=O)(=O)O[Mo]56(=O)(=O)[O]3P1(=O)O[Mo](O6)(=O)(=O)(OP2(=O)[O]45)O[Mo]12(=O)(=O)OP3(=O)[O]4[Mo]5([O]6P(=O)(O1)C3(O[Mo]46(=O)(=O)O5)Cc1c[nH+]ccc1)(=O)(=O)O2.[Na+].O.[Na+].O.O.O.[Na+].O.O.[Na+].O.O.O.O.O.O
• Title of publication: Assembly of Dimeric and Tetrameric Complexes of Polyoxomolybdobisphosphonates Built from [(Mo3O8){O3PC(O)(CH2-3-C5NH5)PO3}]2‒Subunits
• Authors of publication: Yang, Lu; Zhou, Zhen; Ma, Pengtao; Wang, Jingping; Niu, Jingyang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 2540
• a: 18.686 ± 0.007 Å
• b: 17.255 ± 0.007 Å
• c: 18.508 ± 0.007 Å
• α: 90°
• β: 111.687 ± 0.008°
• γ: 90°
• Cell volume: 5545 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0811
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No