Crystallography Open Database

Information card for entry 1574135

Preview

Coordinates	1574135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 I N Se
Calculated formula	C21 H12 I N Se
SMILES	Ic1c(c2c3ccccc3ccc2[Se]C#N)c2c(cc1)cccc2
Title of publication	Observation of the solvent enantio-isotope effect in asymmetric ring-opening of cyclic diaryliodoniums with selenocyanate
Authors of publication	Li, Yuanyuan; Tao, Chenyu; Duan, Longhui; Gu, Zhenhua
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	15
Pages of publication	6488 - 6494
a	10.9435 ± 0.0001 Å
b	10.9435 ± 0.0001 Å
c	14.7482 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1766.25 ± 0.03 Å³
Cell temperature	292.96 ± 0.13 K
Ambient diffraction temperature	292.96 ± 0.13 K
Number of distinct elements	5
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300635 (current)	2025-07-06	cif/ Updating files of 1574135, 1574136 Original log message: Adding full bibliography for 1574135--1574136.cif.	1574135.cif
298380	2025-03-12	cif/ Adding structures of 1574135, 1574136 via cif-deposit CGI script.	1574135.cif