Information card for entry 7051306

Structure parameters

• Formula: C33 H29 Mn N3 O8
• Calculated formula: C33 H29 Mn N3 O8
• SMILES: [Mn]123(OC(=[O]1)c1c(OC)cccc1OC)(OC(=O)c1c(OC)cccc1OC)[n]1c(c4[n]2c(c2[n]3cccc2)ccc4)cccc1
• Title of publication: Molecular structure and spectral properties of bis(2,6-dimethoxybenzoato)(2,2':6',2″-terpyridine)manganese(II): a five-coordinate Mn(II) complex
• Authors of publication: Liliana Strinna Erre; Giovanni Micera; Eugenio Garribba; Attila Cs. Bényei
• Journal of publication: New J. Chem.
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 9
• Pages of publication: 725 - 728
• a: 13.559 ± 0.002 Å
• b: 14.745 ± 0.003 Å
• c: 16.186 ± 0.001 Å
• α: 90°
• β: 111.93 ± 0.02°
• γ: 90°
• Cell volume: 3001.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for significantly intense reflections: 1.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No