Crystallography Open Database

Information card for entry 4334509

Preview

Coordinates	4334509.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C112 H192 Ho8 N16 O48
Calculated formula	C112 H192 Ho8 N16 O48
SMILES	CC1C2=N[N]3=Cc4c5[O]6[Ho]789%103([O]2[Ho]23%11%12%13([N]=1O)[N](Cc1cc(cc%14C=[N]%15N=C%16C(C)=[N](O)[Ho]%17%18%19%20%21%22[O]%23c%24c(C=[N]%25N=C%26C(C)=[N](O)[Ho]%27%28%29%30%31%32[N](Cc%33cc(cc%34C=[N]%35N=C%36C(C)=[N](O)[Ho]%37%38%396([O]8C)([N](Cc5cc(c4)C)(CC[O]%38[Ho]4%35([O]%36%37)([O]%31c%33%34)([O]%32C)([O]=C(O4)C(C)(C)C)[O]=C(O%30)C(C)(C)C)CC[OH]%39)[O]=C(O%10)C(C)(C)C)C)(CC[O]%28[Ho]4%23%25([O]%26%27)([O]%17C)([O]=C(O4)C(C)(C)C)[O]=C(O%22)C(C)(C)C)CC[OH]%29)cc(C)cc%24C[N]%18(CC[O]%20[Ho]4%15([O]%16%19)([O]%12c1%14)([O]%13C)([O]=C(O4)C(C)(C)C)[O]=C(O%11)C(C)(C)C)CC[OH]%21)C)(CC[O]72)CC[OH]3)[O]=C(O9)C(C)(C)C.CO.O.CO.O.CO.CO.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	18.183 ± 0.003 Å
b	18.183 ± 0.003 Å
c	44.626 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	14754 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
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.	4334509.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.	4334509.cif
100337	2014-02-04	cif/ Adding structures of 4334509 via cif-deposit CGI script.	4334509.cif