Information card for entry 1542825

Structure parameters

• Chemical name: 1,3,6,8-tetrakis(2,6-dimethyl-4-(?-carboxy)methoxyphenyl)pyrene
• Formula: C65 H67 Mn2 N3 O17
• Calculated formula: C65 H67 Mn2 N3 O17
• Title of publication: A fluorescent paramagnetic Mn metal‒organic framework based on semi-rigid pyrene tetracarboxylic acid: sensing of solvent polarity and explosive nitroaromatics
• Authors of publication: Bajpai, Alankriti; Mukhopadhyay, Arindam; Krishna, Manchugondanahalli Shivakumar; Govardhan, Savitha; Moorthy, Jarugu Narasimha
• Journal of publication: IUCrJ
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 552 - 562
• a: 19.6786 ± 0.0011 Å
• b: 22.7703 ± 0.0013 Å
• c: 14.8344 ± 0.0009 Å
• α: 90°
• β: 104.147 ± 0.001°
• γ: 90°
• Cell volume: 6445.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1754
• Residual factor for significantly intense reflections: 0.1062
• Weighted residual factors for significantly intense reflections: 0.278
• Weighted residual factors for all reflections included in the refinement: 0.3136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No