Crystallography Open Database

Information card for entry 4133789

Preview

Coordinates	4133789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H74 K N10 O6 Sc
Calculated formula	C39 H74 K N10 O6 Sc
SMILES	[Sc]12345(N=N#N)(N=N#N)([N](=C(N1C(C)C)CCCC)C(C)C)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C.[K]1234567[O]8CC[O]1CC[N]16CC[O]4CC[O]5CC[N]7(CC8)CC[O]3CC[O]2CC1
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	10.4972 ± 0.0003 Å
b	31.6651 ± 0.0007 Å
c	14.7793 ± 0.0003 Å
α	90°
β	101.47 ± 0.002°
γ	90°
Cell volume	4814.5 ± 0.2 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 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	0.0365
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4133789.cif
245274	2019-12-18	cif/ Adding structures of 4133782, 4133783, 4133784, 4133785, 4133786, 4133787, 4133788, 4133789, 4133790, 4133791 via cif-deposit CGI script.	4133789.cif