Crystallography Open Database

Information card for entry 7105572

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Coordinates	7105572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H50 O8 S2
Calculated formula	C40 H50 O7.994 S1.994
Title of publication	Directional hydrogen bonding controlled 2D self-organization of phenyleneethynylenes: from linear assembly to rectangular network
Authors of publication	Ramesh, A. R.; Thomas, K. George
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	20
Pages of publication	3457
a	6.9271 ± 0.0003 Å
b	10.3631 ± 0.0004 Å
c	15.0103 ± 0.0007 Å
α	101.984 ± 0.002°
β	102.617 ± 0.002°
γ	101.418 ± 0.002°
Cell volume	994.62 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1522
Weighted residual factors for all reflections included in the refinement	0.177
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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