Crystallography Open Database

Information card for entry 7235029

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Coordinates	7235029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H46 N3 O2 S
Calculated formula	C61 H46 N3 O2 S
Title of publication	Mechanochromic asymmetric sulfone derivatives for use in efficient blue organic light-emitting diodes
Authors of publication	Guang Li; Juewen Zhao; Dan Zhang; Zhichun Shi; Zelin Zhu; Huanquan Song; Jieji Zhu; Silu Tao; Feng Lu; Qingxiao Tong
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	8787 - 8794
a	10.0674 ± 0.0005 Å
b	10.1635 ± 0.0008 Å
c	28.2487 ± 0.0008 Å
α	89.93 ± 0.004°
β	80.73 ± 0.003°
γ	74.382 ± 0.006°
Cell volume	2744.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1226
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.269
Weighted residual factors for all reflections included in the refinement	0.3037
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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