Crystallography Open Database

Information card for entry 7712304

Preview

Coordinates	7712304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 Br N4 O2 Pd
Calculated formula	C27 H33 Br N4 O2 Pd
SMILES	[Pd]1(Br)(=C2N(c3c(N2C(C)C)cccc3)C(C)C)C(C(=O)OC)CN2C=1N(C=C2)Cc1ccccc1
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	16.1679 ± 0.0006 Å
b	9.3786 ± 0.0003 Å
c	35.7626 ± 0.0015 Å
α	90°
β	96.107 ± 0.001°
γ	90°
Cell volume	5392 ± 0.3 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 K
Number of distinct elements	6
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	0.0886
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	7712304.cif
280995	2023-02-20	cif/ Adding structures of 7712302, 7712303, 7712304 via cif-deposit CGI script.	7712304.cif