Information card for entry 7236910

Structure parameters

• Formula: C16 H19 N6 O P S
• Calculated formula: C16 H19 N6 O P S
• Title of publication: Anion-induced ferroelectric polarization in a luminescent metal–organic cage compound
• Authors of publication: Yadav, Ashok; Srivastava, Anant Kumar; Kulkarni, Priyangi; Divya, Pillutla; Steiner, Alexander; Praveenkumar, B.; Boomishankar, Ramamoorthy
• Journal of publication: J. Mater. Chem. C
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 40
• Pages of publication: 10624
• a: 8.9365 ± 0.0014 Å
• b: 9.6625 ± 0.0015 Å
• c: 11.8541 ± 0.0018 Å
• α: 85.097 ± 0.003°
• β: 84.907 ± 0.003°
• γ: 63.265 ± 0.003°
• Cell volume: 909.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No