Crystallography Open Database

Information card for entry 1543936

Preview

Coordinates	1543936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 Cl F3 N5
Calculated formula	C11 H11 Cl F3 N5
SMILES	Clc1ncc(cc1)CN1CCN/C1=N\N=C\C(F)(F)F
Title of publication	Electrophilic Reaction of 2,2,2-Trifluorodiazoethane with the in Situ Generated N-Heterocyclic Carbenes: Access to N-Aminoguanidines.
Authors of publication	Guo, Ran; Zheng, Yan; Ma, Jun-An
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	4170 - 4173
a	4.737 ± 0.002 Å
b	17.24 ± 0.007 Å
c	16.17 ± 0.007 Å
α	90°
β	96.201 ± 0.006°
γ	90°
Cell volume	1312.8 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
187980 (current)	2016-11-06	cif/ Updating files of 1543936, 1543937, 1543938 Original log message: Adding full bibliography for 1543936--1543938.cif.	1543936.cif
185899	2016-08-20	cif/ Adding structures of 1543936 via cif-deposit CGI script.	1543936.cif