Crystallography Open Database

Information card for entry 4088097

Preview

Coordinates	4088097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H53 I O4 Sm
Calculated formula	C45 H53 I O4 Sm
SMILES	[Sm]1234(I)([O]5CCCC5)([O]5CCCC5)([O]5CCCC5)[c]5([cH]3[c]1([c]2([c]45c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	Divalent Tetra- and Penta-phenylcyclopentadienyl Europium and Samarium Sandwich and Half-Sandwich Complexes: Synthesis, Characterization, and Remarkable Luminescence Properties
Authors of publication	Kelly, Rory P.; Bell, Toby D. M.; Cox, Rosalind P.; Daniels, Daisy P.; Deacon, Glen B.; Jaroschik, Florian; Junk, Peter C.; Le Goff, Xavier F.; Lemercier, Gilles; Martinez, Agathe; Wang, Jun; Werner, Daniel
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	23
Pages of publication	5624
a	21.583 ± 0.004 Å
b	10.701 ± 0.002 Å
c	17.66 ± 0.004 Å
α	90°
β	104.45 ± 0.03°
γ	90°
Cell volume	3949.7 ± 1.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.039
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237262 (current)	2019-11-24	cif/ Adding structures of 4088097 via cif-deposit CGI script.	4088097.cif