Information card for entry 4331566

Structure parameters

• Formula: C45 H29 Cl4 Mn N4
• Calculated formula: C45 H29 Cl4 Mn N4
• Title of publication: Quantum Chemistry-Based Analysis of the Vibrational Spectra of Five-Coordinate Metalloporphyrins [M(TPP)Cl]
• Authors of publication: Paulat, Florian; Praneeth, V. K. K.; Näther, Christian; Lehnert, Nicolai
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 2835 - 2856
• a: 12.1572 ± 0.0007 Å
• b: 21.8985 ± 0.0015 Å
• c: 14.479 ± 0.0009 Å
• α: 90°
• β: 102.053 ± 0.007°
• γ: 90°
• Cell volume: 3769.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No