Information card for entry 4076432

Structure parameters

• Common name: 6a
• Formula: C46 H66 Ba N4 O3
• Calculated formula: C46 H66 Ba N4 O3
• SMILES: [Ba]12(n3cccc3C=[N]1c1c(cccc1C(C)C)C(C)C)(n1cccc1C=[N]2c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Preparation and Structure of Iminopyrrolyl and Amidopyrrolyl Complexes of Group 2 Metals
• Authors of publication: Panda, Tarun K.; Yamamoto, Keishi; Yamamoto, Koji; Kaneko, Hiroshi; Yang, Yi; Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2268
• a: 10.708 ± 0.005 Å
• b: 10.708 ± 0.005 Å
• c: 39.197 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4494 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No