Crystallography Open Database

Information card for entry 7246472

Preview

Coordinates	7246472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H7 I2 N3
Calculated formula	C5 H7 I2 N3
SMILES	c1c(I)[n+](cc(n1)N)C.[I-]
Title of publication	Ground-state intramolecular proton transfer inhibits the selective methylation on quinoline and pyridine derivatives.
Authors of publication	Chanmungkalakul, Supphachok; Huang, Shiqing; Wu, Xia; Ang, Esther Cai Xia; Yang, Zi-Qi; Li, Yongxin; Yan, Xiaoyu; Tan, Choon-Hong; Tan, Davin; Liu, Xiaogang
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	15
Pages of publication	10599 - 10603
a	7.0916 ± 0.0002 Å
b	7.0916 ± 0.0002 Å
c	31.4164 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	1368.28 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0682
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
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
283508 (current)	2023-05-05	cif/ Updating files of 7246469, 7246470, 7246471, 7246472, 7246473, 7246474, 7246475 Original log message: Adding full bibliography for 7246469--7246475.cif.	7246472.cif
281953	2023-03-21	cif/ Adding structures of 7246469, 7246470, 7246471, 7246472, 7246473, 7246474, 7246475 via cif-deposit CGI script.	7246472.cif