Crystallography Open Database

Information card for entry 4025133

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Coordinates	4025133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H110 O4 S4
Calculated formula	C82 H110 O4 S4
Title of publication	Synthesis and Properties of Functionalized Oligo(arylene) Molecular Wires with Thiolated Termini: Competing Thiol-Au and Nitro-Au Assembly
Authors of publication	Xianshun Zeng; Changsheng Wang; Andrei S. Batsanov; Martin R. Bryce; Joanna Gigon; Barbara Urasinska-Wojcik; Geoffrey J. Ashwell
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	130 - 136
a	52.274 ± 0.004 Å
b	8.3593 ± 0.0006 Å
c	39.186 ± 0.003 Å
α	90°
β	118.24 ± 0.01°
γ	90°
Cell volume	15085 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.1788
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.2201
Goodness-of-fit parameter for all reflections included in the refinement	0.884
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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