Crystallography Open Database

Information card for entry 4130946

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Structure parameters

Formula	C10 H11 B F3 I O4
Calculated formula	C10 H11 B F3 I O4
SMILES	[I](OC(=O)C)(OC(=[O][B](F)(F)F)C)c1ccccc1
Title of publication	Acid Activation in Phenyliodine Dicarboxylates: Direct Observation, Structures, and Implications.
Authors of publication	Izquierdo, Susana; Essafi, Stéphanie; Del Rosal, Iker; Vidossich, Pietro; Pleixats, Roser; Vallribera, Adelina; Ujaque, Gregori; Lledós, Agustí; Shafir, Alexandr
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	39
Pages of publication	12747 - 12750
a	9.655 ± 0.0008 Å
b	8.3949 ± 0.0006 Å
c	16.7646 ± 0.0013 Å
α	90°
β	94.564 ± 0.002°
γ	90°
Cell volume	1354.51 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0709
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4130946.cif
241279	2019-11-25	cif/ Adding structures of 4130946 via cif-deposit CGI script.	4130946.cif