Crystallography Open Database

Information card for entry 1571613

Preview

Coordinates	1571613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H65 I2 N2 O Sm
Calculated formula	C41 H65 I2 N2 O Sm
SMILES	[Sm]1(I)(I)([O]2CCCC2)[N](=C(C)C=C(N1c1c(cccc1C(CC)CC)C(CC)CC)C)c1c(cccc1C(CC)CC)C(CC)CC
Title of publication	Neutral inverse-sandwich rare-earth metal complexes of the benzene tetraanion.
Authors of publication	Wang, Yi; Zhang, Yurou; Liang, Jiefeng; Tan, Bowen; Deng, Chong; Huang, Wenliang
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	23
Pages of publication	8740 - 8749
a	12.5729 ± 0.0003 Å
b	21.8852 ± 0.0004 Å
c	15.9583 ± 0.0003 Å
α	90°
β	99.806 ± 0.002°
γ	90°
Cell volume	4326.94 ± 0.16 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
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	0.048
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
292920 (current)	2024-07-05	cif/ Updating files of 1571610, 1571611, 1571612, 1571613, 1571614, 1571615, 1571616, 1571617 Original log message: Adding full bibliography for 1571610--1571617.cif.	1571613.cif
291829	2024-05-14	cif/ Adding structures of 1571610, 1571611, 1571612, 1571613, 1571614, 1571615, 1571616, 1571617 via cif-deposit CGI script.	1571613.cif