Crystallography Open Database

Information card for entry 4345359

Preview

Coordinates	4345359.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C50 H104 Cl4 Er2 Fe4 N22 O22
Calculated formula	C50 H104 Cl4 Er2 Fe4 N22 O22
SMILES	C1[N]23CC[O]4[Er]56783([OH]CC[N]35CC[O]6[Fe]56([N](=N#N)[Fe]9([N]5=N#N)([O]5CC[N]%10(CC[O]%11[Fe]%12%13([N](=N#N)[Fe]4([N]%12=N#N)([O]7CC3)(OC(=O)C(C)(C)C)[O]=C(C(C)(C)C)O%13)(N=N#N)[O]3CC[N]4(CC[O]97)CC[OH][Er]34579%10%11)CC[OH]9)(OC(=O)C(C)(C)C)[O]=C(C(C)(C)C)O6)(N=N#N)[O]8C1)[OH]CC2.C(Cl)Cl.C(C)O.C(Cl)Cl.C(C)O
Title of publication	Ultralarge 3d/4f Coordination Wheels: From Carboxylate/Amino Alcohol-Supported {Fe4Ln2} to {Fe18Ln6} Rings.
Authors of publication	Botezat, Olga; van Leusen, Jan; Kravtsov, Victor Ch; Kögerler, Paul; Baca, Svetlana G.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	4
Pages of publication	1814 - 1822
a	10.2724 ± 0.0018 Å
b	18.155 ± 0.003 Å
c	22.01 ± 0.004 Å
α	90°
β	101.291 ± 0.003°
γ	90°
Cell volume	4025.3 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.1734
Goodness-of-fit parameter for all reflections included in the refinement	1.209
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4345359.cif
192927	2017-03-04	cif/ Adding structures of 4345359 via cif-deposit CGI script.	4345359.cif