Information card for entry 7000740

Structure parameters

• Formula: C96 H98 B2 Ir2 N O P
• Calculated formula: C96 H97 B2 Ir2 N O P
• SMILES: [Ir]1234567([Ir]89%10%11([n]%12c([P]1(c1ccccc1)c1ccccc1)cccc%12)([c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[C]7(=[CH2]6)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.O=C(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and reactivity of homo- and hetero-dimetallic complexes bridged by diphenyl-2-pyridylphosphine and hydrides: regioselectivity of alkyne insertion into unsaturated M1(μ-PPh2Py)(μ-H)2M2 moieties
• Authors of publication: Takahashi, Yoshinori; Murakami, Naoaki; Fujita, Ken-ichi; Yamaguchi, Ryohei
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 11
• Pages of publication: 2029 - 2042
• a: 14.2956 ± 0.0003 Å
• b: 23.5089 ± 0.0004 Å
• c: 26.6374 ± 0.0006 Å
• α: 111.406 ± 0.0008°
• β: 103.106 ± 0.0008°
• γ: 99.0113 ± 0.0007°
• Cell volume: 7829.5 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No