Information card for entry 1572145

Structure parameters

• Formula: C72 H108 N4 Ni2 O4 P4
• Calculated formula: C72 H108 N4 Ni2 O4 P4
• SMILES: c12c3cc(cc1C(c1cc(cc4P5[Ni]67([O]2c14)([P]13P2c3cc(cc4C(c8c9c(cc(c8)C(C)(C)C)[P]56[Ni]712([O]9c34)=C1N(C=CN1C(C)C)C(C)C)(C)C)C(C)(C)C)=C1N(C=CN1C(C)C)C(C)C)C(C)(C)C)(C)C)C(C)(C)C.O(CC)CC.O(CC)CC
• Title of publication: Macrocyclic bis-diphosphenes demonstrating bimetallic <i>exo</i>- and <i>endo</i>-cyclic binding modes.
• Authors of publication: Kreimer, Lisa N.; Hadlington, Terrance J.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 35
• Pages of publication: 14154 - 14160
• a: 9.912 ± 0.002 Å
• b: 14.075 ± 0.003 Å
• c: 15.094 ± 0.003 Å
• α: 66.91 ± 0.03°
• β: 70.89 ± 0.03°
• γ: 76.79 ± 0.03°
• Cell volume: 1818.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1592
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No