Information card for entry 1557022

Structure parameters

• Formula: C4 H18 Br5 N3 Pb S2
• Calculated formula: C4 H14 Br5 N3 Pb S2
• Title of publication: Ligand Structure Directed Dimensionality Reduction (2D →1D) in Lead Bromide Perovskite
• Authors of publication: Bakthavatsalam, Rangarajan; Haris, Muhammed P. U.; Shaikh, Samir R.; Lohar, Amruta; Mohanty, Ashutosh; Moghe, Dhanashree; Sharma, Shivani; Biswas, Chinmoy; Raavi, Sai Santhosh Kumar; Gonnade, Rajesh G.; Kundu, Janardan
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2020
• a: 10.066 ± 0.0013 Å
• b: 8.4068 ± 0.0011 Å
• c: 10.9787 ± 0.0014 Å
• α: 90°
• β: 104.155 ± 0.004°
• γ: 90°
• Cell volume: 900.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.2101
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No