Crystallography Open Database

Information card for entry 1508367

Preview

Coordinates	1508367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 I2 O8
Calculated formula	C24 H32 I2 O8
SMILES	II.O1CCOCCOCCOc2ccccc2OCCOCCOCCOc2ccccc12
Title of publication	Iodine Molecules Included in the Structure of Dibenzo-24-Crown-8, (I2)@(db24c8)
Authors of publication	Walbaum, Christine; Pantenburg, Ingo; Meyer, Gerd
Journal of publication	Crystals
Year of publication	2011
Journal volume	1
Journal issue	4
Pages of publication	215 - 219
a	4.8499 ± 0.0011 Å
b	12.037 ± 0.003 Å
c	12.804 ± 0.002 Å
α	64.561 ± 0.015°
β	86.815 ± 0.017°
γ	83.893 ± 0.017°
Cell volume	671.1 ± 0.3 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	0.0804
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	0.835
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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