Crystallography Open Database

Information card for entry 7126924

Preview

Structure parameters

Formula	C35 H41 F3 I2 N4
Calculated formula	C35 H41 F3 I2 N4
SMILES	Ic1[n+](nn(c2c(C(C)C)cccc2C(C)C)c1c1ccc(cc1)C(F)(F)F)c1c(cccc1C(C)C)C(C)C.[I-].C(#N)C
Title of publication	Lewis acid-base synergistic catalysis of cationic halogen-bonding-donors with nucleophilic counter anions.
Authors of publication	Torita, Koki; Haraguchi, Ryosuke; Morita, Yoshitsugu; Kemmochi, Satoshi; Komatsu, Teruyuki; Fukuzawa, Shin-Ichi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	67
Pages of publication	9715 - 9718
a	10.694 ± 0.002 Å
b	14.115 ± 0.003 Å
c	14.216 ± 0.003 Å
α	108.316 ± 0.0014°
β	109.057 ± 0.0011°
γ	101.581 ± 0.003°
Cell volume	1812.1 ± 0.6 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71075 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.	7126924.cif
256027	2020-09-06	cif/ Updating files of 7126924 Original log message: Adding full bibliography for 7126924.cif.	7126924.cif
254326	2020-07-16	cif/ Adding structures of 7126924 via cif-deposit CGI script.	7126924.cif