Information card for entry 7222126

Structure parameters

• Formula: C44 H44 Mo6 N6 O21
• Calculated formula: C44 H44 Mo6 N6 O21
• SMILES: C1(c2ccccc2N(C21C=Nc1c(O2)ccc2[n+](cccc12)C)C)(C)C.O=[Mo]123O[Mo]45(O[Mo]67(O[Mo]8(O1)(O[Mo](O[Mo](O6)(=O)(O8)O5)(O7)(O3)=O)(O4)=O)(O2)=O)=O.C1(c2ccccc2N(C21C=Nc1c(ccc3[n+](cccc13)C)O2)C)(C)C
• Title of publication: Influence of Electronic vs. Steric Factors on the Solid-State Photochromic Performances of New Polyoxometalate/Spirooxazine and Spiropyran Hybrid Materials
• Authors of publication: Menet, Clotilde; Brault, Hélène Serier; OMS, OLIVIER; DOLBECQ, Anne; Marrot, Jérôme; Saad, Ali; Mialane, Pierre; Jobic, Stéphane; Deniard, Philippe; Dessapt, Rémi
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 14.3898 ± 0.0006 Å
• b: 12.7305 ± 0.0005 Å
• c: 14.4617 ± 0.0007 Å
• α: 90°
• β: 111.279 ± 0.002°
• γ: 90°
• Cell volume: 2468.62 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No