Information card for entry 4335730

Structure parameters

• Formula: C38 H22 Cl2 Mn N9 O6
• Calculated formula: C38 H22 Cl2 Mn N9 O6
• SMILES: c12ccc3=C(c4ccc5C(=c6ccc7N=C(c8ccc1n8[Mn]([n]23)(n45)([n]67)#N)c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O.C(Cl)Cl
• Title of publication: Expected and Unexpected Transformations of Manganese(III) Tris(4-nitrophenyl)corrole
• Authors of publication: Pinky Singh; Gargi Dutta; Israel Goldberg; Atif Mahammed; Zeev Gross
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9349 - 9355
• a: 25.7597 ± 0.0005 Å
• b: 17.3201 ± 0.0003 Å
• c: 15.36 ± 0.0004 Å
• α: 90°
• β: 93.3604 ± 0.0008°
• γ: 90°
• Cell volume: 6841.2 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No