Information card for entry 4133286

Structure parameters

• Formula: C68 H69 B Cl Fe N2 O P Pt S2
• Calculated formula: C68 H69 B Cl Fe N2 O P Pt S2
• SMILES: [Pt]1(Cl)([S](c2ccccc2)CC[P]1(c1ccccc1)c1ccccc1)=C1N(CCS[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]7[cH]8[cH]9[cH]%102)c2ccccc2N1C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: A Redox-Switchable, Allosteric Coordination Complex.
• Authors of publication: Cheng, Ho Fung; d'Aquino, Andrea I; Barroso-Flores, Joaquín; Mirkin, Chad A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 44
• Pages of publication: 14590 - 14594
• a: 11.0864 ± 0.0007 Å
• b: 12.6716 ± 0.0008 Å
• c: 23.6012 ± 0.0015 Å
• α: 86.285 ± 0.003°
• β: 76.55 ± 0.003°
• γ: 68.456 ± 0.003°
• Cell volume: 2998.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No