Crystallography Open Database

Information card for entry 7045005

Preview

Coordinates	7045005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H69 Er O3
Calculated formula	C45 H69 Er O3
SMILES	[Er](Oc1c(C(C)(C)C)cc(cc1C(C)(C)C)C)(Oc1c(cc(cc1C(C)(C)C)C)C(C)(C)C)Oc1c(C(C)(C)C)cc(cc1C(C)(C)C)C
Title of publication	Low coordinated mononuclear erbium(iii) single-molecule magnets with C<sub>3v</sub> symmetry: a method for altering single-molecule magnet properties by incorporating hard and soft donors.
Authors of publication	Zhang, Haitao; Nakanishi, Ryo; Katoh, Keiichi; Breedlove, Brian K.; Kitagawa, Yasutaka; Yamashita, Masahiro
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	2
Pages of publication	302 - 305
a	9.6885 ± 0.0003 Å
b	14.9921 ± 0.0006 Å
c	15.9119 ± 0.0006 Å
α	70.604 ± 0.003°
β	84.413 ± 0.003°
γ	81.472 ± 0.003°
Cell volume	2153.07 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
229578 (current)	2019-11-17	cif/ Updating files of 7045005, 7045006, 7045007 Original log message: Adding full bibliography for 7045005--7045007.cif.	7045005.cif
204104	2017-12-09	cif/ Adding structures of 7045005, 7045006, 7045007 via cif-deposit CGI script.	7045005.cif