Crystallography Open Database

Information card for entry 4133790

Preview

Coordinates	4133790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H84 K N4 O6 S2 Sc
Calculated formula	C51 H84 K N4 O6 S2 Sc
SMILES	[Sc]12345(Sc6ccccc6)(Sc6ccccc6)([N](=C(N1C(C)C)CCCC)C(C)C)[c]1([c]3([c]4([c]5([c]21C)C)C)C)C.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
Title of publication	Well-Defined Scandacyclopropenes: Synthesis, Structure, and Reactivity.
Authors of publication	Lv, Ze-Jie; Huang, Zhe; Shen, Jinghang; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	51
Pages of publication	20547 - 20555
a	10.3841 ± 0.0003 Å
b	13.5846 ± 0.0003 Å
c	22.4918 ± 0.0006 Å
α	77.35 ± 0.002°
β	89.627 ± 0.002°
γ	85.456 ± 0.002°
Cell volume	3085.84 ± 0.14 Å³
Cell temperature	179.98 ± 0.1 K
Ambient diffraction temperature	179.98 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
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
246547 (current)	2020-01-04	cif/ Updating files of 4133782, 4133783, 4133784, 4133785, 4133786, 4133787, 4133788, 4133789, 4133790, 4133791 Original log message: Adding full bibliography for 4133782--4133791.cif.	4133790.cif
245274	2019-12-18	cif/ Adding structures of 4133782, 4133783, 4133784, 4133785, 4133786, 4133787, 4133788, 4133789, 4133790, 4133791 via cif-deposit CGI script.	4133790.cif