Crystallography Open Database

Information card for entry 7128219

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Structure parameters

Formula	C12 H14 F6 I N2 P
Calculated formula	C12 H14 F6 I N2 P
SMILES	[I]([n]1ccc(cc1)C)[n]1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Nucleophilic iodonium interactions (NIIs) in 2-coordinate iodine(I) and silver(I) complexes.
Authors of publication	Ward, Jas S.; Frontera, Antonio; Rissanen, Kari
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	41
Pages of publication	5094 - 5097
a	11.6037 ± 0.0005 Å
b	12.4587 ± 0.0003 Å
c	22.322 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3227 ± 0.2 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7128219.cif
265853	2021-06-05	cif/ Updating files of 7128218, 7128219, 7128220, 7128221, 7128222, 7128223, 7128224, 7128225 Original log message: Adding full bibliography for 7128218--7128225.cif.	7128219.cif
264378	2021-04-22	cif/ Adding structures of 7128218, 7128219, 7128220, 7128221, 7128222, 7128223, 7128224, 7128225 via cif-deposit CGI script.	7128219.cif