Crystallography Open Database

Information card for entry 4334506

Preview

Coordinates	4334506.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C114 H198 Gd8 N16 O48
Calculated formula	C114 H198 Gd8 N16 O48
SMILES	[Gd]1234567[O]8[Gd]9%10%11([O]%12[Gd]%13%14%15%16%17%18[O]%19[Gd]%20%21%22([O]%23[Gd]%24%25%26%27%28([O]%29[Gd]%30%31%32([O]%33[Gd]%34%35%36%37%38([O]%39[Gd]%40%41([O]1CC[N]6(CC[OH]2)Cc1c8c(C=[N]%11N=C%12C(=[N]%17O)C)cc(c1)C)([O]5C(=N[N]%41=Cc1cc(C)cc(c%391)C[N]%38(CC[O]%31%34)CC[OH]%35)C(=[N]7O)C)([O]=C(O%36)C(C)(C)C)([O]=C(O%40)C(C)(C)C)[O]%37C)[N](=C(C)C%33=N[N]%32=Cc1cc(C)cc(c%291)C[N]%28(CC[OH]%25)CC[O]%21%24)O)([O]=C(O%26)C(C)(C)C)(OC(=[O]%30)C(C)(C)C)[O]%27C)[N](=C(C)C%23=N[N]%22=Cc1cc(C)cc(c%191)C[N]%18(CC[OH]%13)CC[O]%10%14)O)([O]=C(O%15)C(C)(C)C)(OC(=[O]%20)C(C)(C)C)[O]%16C)([O]=C(O3)C(C)(C)C)([O]=C(O9)C(C)(C)C)[O]4C.OC.OC.OC.OC.OC.OC.O.O
Title of publication	Octanuclear {Ln(III)8} (Ln = Gd, Tb, Dy, Ho) Macrocyclic Complexes in a Cyclooctadiene-like Conformation: Manifestation of Slow Relaxation of Magnetization in the Dy(III) Derivative
Authors of publication	Vadapalli Chandrasekhar; Prasenjit Bag; Enrique Colacio
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4562 - 4570
a	17.936 ± 0.005 Å
b	18.337 ± 0.005 Å
c	26.005 ± 0.005 Å
α	72.163 ± 0.005°
β	73.427 ± 0.005°
γ	65.49 ± 0.005°
Cell volume	7284 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4334506.cif
179448	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/45.	4334506.cif
100334	2014-02-04	cif/ Adding structures of 4334506 via cif-deposit CGI script.	4334506.cif