Information card for entry 1520764

Structure parameters

• Formula: C20 H30 K3.5 Mo6 N4 Na0.5 O45.5 P4
• Calculated formula: C20 H30 K2 Mo6 N4 Na0.375 O45 P4
• SMILES: [Mo]1(=O)(=O)O[Mo]23(OP4(=O)O[Mo](O3)(=O)(=O)(O[Mo]35(=O)(=O)O[Mo]6(=O)(=O)O[Mo]7(OP(=O)(O5)C(P(=O)(O3)O6)(O7)CCC[NH2+]Cc3cc[nH+]cc3)(=O)=O)OP(=O)(O2)C4(O1)CCC[NH2+]Cc1cc[nH+]cc1)(=O)=O.[K+].[K+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Fully Oxidized and Mixed-Valent Polyoxomolybdates Structured by Bisphosphonates with Pendant Pyridine Groups: Synthesis, Structure and Photochromic Properties
• Authors of publication: Oms, Olivier; Benali, Tarik; Marrot, Jérome; Mialane, Pierre; Puget, Marin; Serier-Brault, Hélène; Deniard, Philippe; Dessapt, Rémi; Dolbecq, Anne
• Journal of publication: Inorganics
• Year of publication: 2015
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 279
• a: 17.9501 ± 0.0005 Å
• b: 19.4745 ± 0.0004 Å
• c: 19.8487 ± 0.0005 Å
• α: 76.188 ± 0.001°
• β: 69.59 ± 0.001°
• γ: 76.669 ± 0.001°
• Cell volume: 6231.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No