Information card for entry 4076428

Structure parameters

• Common name: 2a
• Formula: C42 H58 Ca N4 O2
• Calculated formula: C42 H58 Ca N4 O2
• SMILES: [Ca]12([O]3CCCC3)([O]3CCCC3)(n3cccc3C=N1c1c(cccc1C(C)C)C(C)C)n1cccc1C=[N]2c1c(cccc1C(C)C)C(C)C
• 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: 12.247 ± 0.005 Å
• b: 18.471 ± 0.005 Å
• c: 18.353 ± 0.005 Å
• α: 90°
• β: 103.398 ± 0.005°
• γ: 90°
• Cell volume: 4039 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1118
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No