Information card for entry 7046865

Structure parameters

• Formula: C58.5 H90.75 Mo6 N4.25 O18
• Calculated formula: C58.5 H90.75 Mo6 N4.25 O18
• Title of publication: Fine-tuning polyoxometalate non-linear optical chromophores: a molecular electronic "Goldilocks" effect.
• Authors of publication: Al-Yasari, Ahmed; Spence, Philip; El Moll, Hani; Van Steerteghem, Nick; Horton, Peter N.; Brunschwig, Bruce S.; Clays, Koen; Fielden, John
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 31
• Pages of publication: 10415 - 10419
• a: 16.7634 ± 0.0002 Å
• b: 32.5035 ± 0.0004 Å
• c: 30.9114 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16842.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.208
• Weighted residual factors for all reflections included in the refinement: 0.2178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No