Information card for entry 4118751

Structure parameters

• Formula: C29 H24 N3 P S
• Calculated formula: C29 H24 N3 P S
• SMILES: S(c1cc(nc(c1)c1ncccc1)c1ncccc1)CCP(c1ccccc1)c1ccccc1
• Title of publication: One-Pot Synthesis of an Fe(II) Bis-Terpyridine Complex with Allosterically Regulated Electronic Properties
• Authors of publication: Charles W. Machan; Mario Adelhardt; Amy A. Sarjeant; Charlotte L. Stern; Jörg Sutter; Karsten Meyer; Chad A. Mirkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16921 - 16924
• a: 9.8111 ± 0.0003 Å
• b: 16.9862 ± 0.0005 Å
• c: 28.4069 ± 0.0006 Å
• α: 90°
• β: 92.167 ± 0.002°
• γ: 90°
• Cell volume: 4730.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0763
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No