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Information card for entry 1564070
Preview
Coordinates | 1564070.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C70 H58 N8 Ru2 S2 |
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Calculated formula | C70 H58 N8 Ru2 S2 |
SMILES | c1(ccccc1)[N]1=CN(c2ccccc2)[Ru]234([N](=CN(c5ccccc5)[Ru]12(C#Cc1ccc(SC)cc1)(N(C=[N]3c1ccccc1)c1ccccc1)N(C=[N]4c1ccccc1)c1ccccc1)c1ccccc1)C#Cc1ccc(SC)cc1 |
Title of publication | Control of Dominant Conduction Orbitals by Peripheral Substituents in Paddle-Wheel Diruthenium Alkynyl Molecular Junctions |
Authors of publication | Ogawa, Shiori; Chattopadhyay, Swarup; Tanaka, Yuya; Ohto, Tatsuhiko; Tada, Tomofumi; Tada, Hirokazu; Fujii, Shintaro; Nishino, Tomoaki; Akita, Munetaka |
Journal of publication | Chemical Science |
Year of publication | 2021 |
a | 24.113 ± 0.0004 Å |
b | 15.1675 ± 0.0003 Å |
c | 16.6699 ± 0.0003 Å |
α | 90° |
β | 104.8 ± 0.002° |
γ | 90° |
Cell volume | 5894.48 ± 0.19 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0314 |
Residual factor for significantly intense reflections | 0.0307 |
Weighted residual factors for significantly intense reflections | 0.0833 |
Weighted residual factors for all reflections included in the refinement | 0.0839 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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