Crystallography Open Database

Information card for entry 4066136

Preview

Coordinates	4066136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H80 I N2 O3 Tb
Calculated formula	C68 H80 I N2 O3 Tb
SMILES	[Tb]12345678(I)([O]9CCCC9)([c]9([c]1([c]2([c]3([c]49Cc1ccc2n(c3ccccc3)c3ccccc3c2c1)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)Cc1ccc2n(c3ccccc3)c3ccccc3c2c1)C.O(CC)CC.O(CC)CC
Title of publication	Photofunctionalization of a Pentamethylcyclopentadienyl Ligand with theN-Phenylcarbazolyl Group To Prepare a Highly Luminescent Tb3+Complex Having a Fast Radiation Rate
Authors of publication	Yatabe, Takeshi; Nakai, Hidetaka; Nozaki, Koichi; Yamamura, Tomoo; Isobe, Kiyoshi
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	11
Pages of publication	2390
a	8.6876 ± 0.0009 Å
b	17.4407 ± 0.0014 Å
c	20.9653 ± 0.0016 Å
α	66.995 ± 0.004°
β	88.645 ± 0.006°
γ	88.545 ± 0.006°
Cell volume	2922.7 ± 0.5 Å³
Cell temperature	123.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4066136.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066136.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066136.cif
33801	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066135, 4066136, 4066137 via cif-deposit CGI script.	4066136.cif