Information card for entry 7000249

Structure parameters

• Common name: Chisholm 1530
• Formula: C32 H54 B Ba I N8 O4
• Calculated formula: C32 H54 B Ba I N8 O4
• SMILES: n12ccc3C(C[O](C)[Ba]456([O](C)CC(c7ccn([BH]1n1ccc(C(C[O]4C)(C)C)[n]51)[n]67)(C)C)(I)([n]23)[n]1ccc(C(COC)(C)C)[nH]1)(C)C
• Title of publication: Synthesis and coordination chemistry of TpC*MI complexes where M = Mg, Ca, Sr, Ba and Zn and TpC* = tris[3-(2-methoxy-1,1-dimethyl)pyrazolyl]hydroborate
• Authors of publication: Chisholm, Malcolm H.; Gallucci, Judith C.; Yaman, Gulsah
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 2
• Pages of publication: 368 - 374
• a: 11.0753 ± 0.0001 Å
• b: 11.7463 ± 0.0001 Å
• c: 30.4946 ± 0.0003 Å
• α: 90°
• β: 91.149 ± 0.001°
• γ: 90°
• Cell volume: 3966.36 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No