Information card for entry 1547219

Structure parameters

• Formula: C8 H26 I8 N4 O2 Pb3
• Calculated formula: C8 H26 I8 N4 O2 Pb3
• SMILES: [Pb+2].[Pb+2].[Pb+2].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[NH3+]C.[NH3+]C.O=CN(C)C.O=CN(C)C
• Title of publication: Crystal Structure of DMF-Intermediate Phases Uncovers the Link Between CH3NH3PbI3 Morphology and Precursor Stoichiometry
• Authors of publication: Petrov, Andrey A.; Sokolova, Iuliia P.; Belich, Nikolai A.; Peters, Georgy S.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N.; Petrov, Andrey V.; Grätzel, Michael; Goodilin, Eugene A.; Tarasov, Alexey B.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 38
• Pages of publication: 20739
• a: 17.165 ± 0.004 Å
• b: 21.955 ± 0.004 Å
• c: 4.5549 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1716.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No