Crystallography Open Database

Information card for entry 1568321

Preview

Coordinates	1568321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H64 Gd N5
Calculated formula	C47 H64 Gd N5
SMILES	[Gd]12(N=C3N(C(=C(N3c3c(cccc3C(C)C)C(C)C)C)C)c3c(cccc3C(C)C)C(C)C)([N](C)(C)c3ccccc3C1)[N](C)(C)c1ccccc1C2
Title of publication	Regioselective C-H alkylation of anisoles with olefins by cationic imidazolin-2-iminato scandium(iii) alkyl complexes.
Authors of publication	Wang, Shiyu; Zhu, Chenhao; Ning, Lichao; Li, Dawei; Feng, Xiaoming; Dong, Shunxi
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	12
Pages of publication	3132 - 3139
a	11.7634 ± 0.0003 Å
b	18.4422 ± 0.0005 Å
c	19.7845 ± 0.0006 Å
α	90°
β	93.583 ± 0.001°
γ	90°
Cell volume	4283.7 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
282304 (current)	2023-04-04	cif/ Updating files of 1568319, 1568320, 1568321, 1568322, 1568323 Original log message: Adding full bibliography for 1568319--1568323.cif.	1568321.cif
280508	2023-01-22	cif/ Adding structures of 1568319, 1568320, 1568321, 1568322, 1568323 via cif-deposit CGI script.	1568321.cif