Crystallography Open Database

Information card for entry 4038055

Preview

Coordinates	4038055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 F0 N2 O0
Calculated formula	C18 H14 N2
SMILES	c1(cc(ccc1)c1ncccn1)/C=C/c1ccccc1
Title of publication	Ruthenium-Catalyzed <i>meta</i>-Selective C<sub>Ar</sub>-H Bond Formylation of Arenes.
Authors of publication	Jia, Chunqi; Wu, Nini; Cai, Xiaofeng; Li, Gang; Zhong, Lei; Zou, Lei; Cui, Xiuling
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	6
Pages of publication	4536 - 4542
a	16.003 ± 0.003 Å
b	7.6071 ± 0.0015 Å
c	11.779 ± 0.002 Å
α	90°
β	108.82 ± 0.03°
γ	90°
Cell volume	1357.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.108
Residual factor for significantly intense reflections	0.081
Weighted residual factors for significantly intense reflections	0.2426
Weighted residual factors for all reflections included in the refinement	0.2565
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
250091 (current)	2020-04-04	cif/ Updating files of 4038055 Original log message: Adding full bibliography for 4038055.cif.	4038055.cif
249338	2020-03-13	cif/ Adding structures of 4038055 via cif-deposit CGI script.	4038055.cif