Crystallography Open Database

Information card for entry 1507087

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Structure parameters

Formula	C53 H62 I2 O5
Calculated formula	C53 H62 I2 O5
SMILES	Ic1cc(OCCCCCC)c(C#Cc2cc3C(=O)c4cc(ccc4c3cc2)C#Cc2c(OCCCCCC)cc(I)c(OCCCCCC)c2)cc1OCCCCCC
Title of publication	Nanoscale aryleneethynylene molecular wires with reversible fluorenone electrochemistry for self-assembly onto metal surfaces.
Authors of publication	Wang, Changsheng; Batsanov, Andrei S.; Bryce, Martin R.; Sage, Ian
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	13
Pages of publication	2181 - 2184
a	9.9862 ± 0.0014 Å
b	15.134 ± 0.003 Å
c	17.31 ± 0.004 Å
α	102.56 ± 0.03°
β	94.34 ± 0.02°
γ	107.62 ± 0.02°
Cell volume	2405.4 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0848
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1958
Weighted residual factors for all reflections included in the refinement	0.2089
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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