Crystallography Open Database

Information card for entry 4088102

Preview

Coordinates	4088102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H130 Br2 O10 Sm2
Calculated formula	C102 H114 Br2 O8 Sm2
SMILES	[O]1(CCCC1)[Sm]12345([c]6([c]2([c]3([c]4([c]56c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)([O]2CCCC2)[Br][Sm]2345([Br]1)([c]1([c]2([c]3([c]4([c]51c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.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	11.999 ± 0.001 Å
b	17.993 ± 0.001 Å
c	23.591 ± 0.001 Å
α	90°
β	99.168 ± 0.001°
γ	90°
Cell volume	5028.2 ± 0.5 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0448
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237271 (current)	2019-11-24	cif/ Adding structures of 4088102 via cif-deposit CGI script.	4088102.cif