Information card for entry 7046864

Structure parameters

• Formula: C58 H88 Mo6 N4 O18
• Calculated formula: C58 H88 Mo6 N4 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: 11.8775 ± 0.0004 Å
• b: 19.8944 ± 0.0009 Å
• c: 28.8994 ± 0.0016 Å
• α: 90°
• β: 101.088 ± 0.004°
• γ: 90°
• Cell volume: 6701.3 ± 0.5 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 5
• 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: 0.1866
• Residual factor for significantly intense reflections: 0.1103
• Weighted residual factors for significantly intense reflections: 0.2707
• Weighted residual factors for all reflections included in the refinement: 0.3278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No