Information card for entry 4003586

Structure parameters

• Formula: C6 H21 I9 N6 Pb3
• Calculated formula: C6 H21 I9 N6 Pb3
• Title of publication: Robot-Accelerated Perovskite Investigation and Discovery
• Authors of publication: Li, Zhi; Najeeb, Mansoor Ani; Alves, Liana; Sherman, Alyssa Z.; Shekar, Venkateswaran; Cruz Parrilla, Peter; Pendleton, Ian M.; Wang, Wesley; Nega, Philip W.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.; Chan, Emory M.
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 15.2648 ± 0.0006 Å
• b: 15.2648 ± 0.0006 Å
• c: 8.1332 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1641.25 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 157
• Hermann-Mauguin space group symbol: P 3 1 m
• Hall space group symbol: P 3 -2
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No