Information card for entry 4070914

Structure parameters

• Common name: 7
• Formula: C52 H112 Ba2 N12
• Calculated formula: C52 H112 Ba2 N12
• SMILES: C1(=[N](C(C)C)[Ba]234(N5(=C(N(C(C)C)C(C)C)[N]3(C(C)C)[Ba]365(N2(=C(N(C(C)C)C(C)C)[N]46C(C)C)C(C)C)[N](=C(N(C(C)C)C(C)C)N3C(C)C)C(C)C)C(C)C)N1C(C)C)N(C(C)C)C(C)C
• Title of publication: Synthesis and Structure of Strontium and Barium Guanidinates and Mixed-Ligand Guanidinate Pentamethylcyclopentadienyl Complexes
• Authors of publication: Cameron, Thomas M.; Xu, Chongying; Dipasquale, Antonio G.; Rheingold, Arnold L.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1596
• a: 10.435 ± 0.0008 Å
• b: 14.508 ± 0.0011 Å
• c: 19.957 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3021.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 48
• Hermann-Mauguin space group symbol: P n n n :2
• Hall space group symbol: -P 2ab 2bc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No