Crystallography Open Database

Information card for entry 7712303

Preview

Coordinates	7712303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 Br3 N4 Pd
Calculated formula	C23 H27 Br3 N4 Pd
SMILES	[Pd](Br)(Br)([n]1c(Br)n(cc1)Cc1ccccc1)=C1N(c2ccccc2N1C(C)C)C(C)C
Title of publication	Versatile halogenation <i>via</i> a C<sub>NHC</sub>^C<sub>sp3</sub> palladacycle intermediate.
Authors of publication	Teng, Qiaoqiao; Liu, Ziwei; Song, Haobin; Liu, Jiayu; Zhao, Yaru; Jiang, Weihua; Huynh, Han Vinh; Meng, Qi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	8
Pages of publication	2223 - 2226
a	10.6138 ± 0.0006 Å
b	13.7132 ± 0.0009 Å
c	17.3306 ± 0.0011 Å
α	90°
β	97.572 ± 0.002°
γ	90°
Cell volume	2500.5 ± 0.3 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.1408
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1747
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
283242 (current)	2023-05-05	cif/ Updating files of 7712302, 7712303, 7712304 Original log message: Adding full bibliography for 7712302--7712304.cif.	7712303.cif
280995	2023-02-20	cif/ Adding structures of 7712302, 7712303, 7712304 via cif-deposit CGI script.	7712303.cif