Crystallography Open Database

Information card for entry 1569303

Preview

Coordinates	1569303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H64 Ce I N2 O2
Calculated formula	C50 H64 Ce I N2 O2
SMILES	[Ce]1234567(I)([O]8CCCC8)N(c8c([c]96[cH]3[cH]5[c]2([cH]4[cH]79)c2c(N1c1c(cccc1C(C)C)C(C)C)cccc2)cccc8)c1c(cccc1C(C)C)C(C)C.O(CC)CC
Title of publication	Synthesis and comparison of iso-structural f-block metal complexes (Ce, U, Np, Pu) featuring <i>η</i><sup>6</sup>-arene interactions.
Authors of publication	Murillo, Jesse; Goodwin, Conrad A. P.; Stevens, Lauren; Fortier, Skye; Gaunt, Andrew J.; Scott, Brian L.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	27
Pages of publication	7438 - 7446
a	11.4528 ± 0.0004 Å
b	21.5419 ± 0.0009 Å
c	18.1661 ± 0.0007 Å
α	90°
β	98.817 ± 0.002°
γ	90°
Cell volume	4428.9 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0445
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
286035 (current)	2023-09-05	cif/ Updating files of 1569298, 1569299, 1569300, 1569301, 1569302, 1569303, 1569304, 1569305, 1569306 Original log message: Adding full bibliography for 1569298--1569306.cif.	1569303.cif
284564	2023-06-29	cif/ Adding structures of 1569298, 1569299, 1569300, 1569301, 1569302, 1569303, 1569304, 1569305, 1569306 via cif-deposit CGI script.	1569303.cif