Information card for entry 7016989

Structure parameters

• Formula: C28 H22 N8
• Calculated formula: C28 H22 N8
• SMILES: n1n(ccc1)C(n1nccc1)c1cccc2cc3cccc(C(n4nccc4)n4nccc4)c3cc12
• Title of publication: Synthesis and structures of homo- and heterobimetallic rhodium(i) and/or iridium(i) complexes of binucleating bis(1-pyrazolyl)methane ligands.
• Authors of publication: Ho, Joanne H. H.; Wagler, Jörg; Willis, Anthony C.; Messerle, Barbara A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 41
• Pages of publication: 11031 - 11042
• a: 10.0732 ± 0.0003 Å
• b: 23.3283 ± 0.0005 Å
• c: 10.6167 ± 0.0003 Å
• α: 90°
• β: 112.066 ± 0.001°
• γ: 90°
• Cell volume: 2312.08 ± 0.11 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• 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: 0.0701
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No