Information card for entry 7233736

Structure parameters

• Formula: C53 H54 Mn Mo6 N6 O30
• Calculated formula: C53 H54 Mn Mo6 N6 O30
• SMILES: [Mo]123(=O)(=O)O[Mo]45([O]63[Mn]3789[O]%102[Mo]2(O1)(O[Mo]1%11(O[Mo]%12%13(O[Mo](O4)([O]53CC(C%10)(C[O]81%13)NC(=O)CCN1c3ccccc3C([C@@]31Oc1ccc(cc1C=C3)N(=O)=O)(C)C)(=O)(=O)[O]7%12CC(C[O]92%11)(C6)NC(=O)CCN1c2ccccc2C([C@]21Oc1ccc3ccccc3c1N=C2)(C)C)(=O)=O)(=O)=O)(=O)=O)(=O)=O.[Mo]123(=O)(=O)O[Mo]45([O]63[Mn]3789[O]%102[Mo]2(O1)(O[Mo]1%11(O[Mo]%12%13(O[Mo](O4)([O]53CC(C%10)(C[O]81%13)NC(=O)CCN1c3ccccc3C([C@]31Oc1ccc(cc1C=C3)N(=O)=O)(C)C)(=O)(=O)[O]7%12CC(C[O]92%11)(C6)NC(=O)CCN1c2ccccc2C([C@@]21Oc1ccc3ccccc3c1N=C2)(C)C)(=O)=O)(=O)=O)(=O)=O)(=O)=O
• Title of publication: Design and optical investigations of a spironaphthoxazine/polyoxometalate/spiropyran triad
• Authors of publication: Ali Saad; Olivier Oms; Jerome Marrot; Anne Dolbecq; Khadija Hakouk; Houda El Bekkachi; Stephane Jobic; Philippe Deniard; Remi Dessapt; Damien Garrot; Kamel Boukheddaden; Rongji Liu; Guangjin Zhang; Bineta Keita; Pierre Mialane
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 4748 - 4758
• a: 34.953 ± 0.002 Å
• b: 23.0357 ± 0.0014 Å
• c: 33.652 ± 0.002 Å
• α: 90°
• β: 104.105 ± 0.003°
• γ: 90°
• Cell volume: 26279 ± 3 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1764
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2537
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No