Crystallography Open Database

Information card for entry 7053927

Preview

Coordinates	7053927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H33 I3 O3
Calculated formula	C33 H33 I3 O3
SMILES	Ic1ccc(OCc2c(CC)c(c(c(COc3ccc(I)cc3)c2CC)CC)COc2ccc(I)cc2)cc1
Title of publication	The effect of temperature on interhalogen interactions in a series of isostructural organic systems
Authors of publication	Saraswatula, Viswanadha G.; Saha, Binoy K.
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	3
Pages of publication	897
a	19.4896 ± 0.0006 Å
b	13.3369 ± 0.0003 Å
c	26.3205 ± 0.0007 Å
α	90°
β	108.892 ± 0.003°
γ	90°
Cell volume	6473 ± 0.3 Å³
Cell temperature	154 ± 2 K
Ambient diffraction temperature	154 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0966
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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