Crystallography Open Database

Information card for entry 4083685

Preview

Coordinates	4083685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H70 Cl0 O4 Sm2
Calculated formula	C58 H58 O4 Sm2
SMILES	[Sm]1234567([O](c8c(c9cccc(c%10c([O]2C)cccc%10)c39)cccc8)[Sm]289%10%11%12([O]1c1c(c%13cccc(c%14c([O]9C)cccc%14)c2%13)cccc1)[c]1([c]%10([c]%11([c]%12([c]81C)C)C)C)C)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C
Title of publication	A Partially Demethylated Donor-Functionalized Terphenyl Lanthanide Compound
Authors of publication	Rabe, Gerd W.; Riederer, Florian A.; Zhang-Presse, Mei; Rheingold, Arnold L.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	23
Pages of publication	5724
a	16.5266 ± 0.0016 Å
b	15.5034 ± 0.0015 Å
c	21.809 ± 0.002 Å
α	90°
β	106.703 ± 0.001°
γ	90°
Cell volume	5352.1 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0268
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
178725 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/36.	4083685.cif
117722	2014-06-15	cif/ Adding structures of 4083685 via cif-deposit CGI script.	4083685.cif