Crystallography Open Database

Information card for entry 7119062

7119061 << 7119062 >> 7119063

Preview

Coordinates	7119062.cif
External links	PubChem

Structure parameters

Formula	C41 H38 Er F9 N14 O9 S3
Calculated formula	C41 H38 Er F9 N14 O9 S3
SMILES	[Er]12345678([n]9c(cccc9C(=[N]3Nc3[n]4cccc3)C)C(=[N]1Nc1[n]2cccc1)C)[n]1c(cccc1C(=[N]7Nc1[n]8cccc1)C)C(=[N]5Nc1[n]6cccc1)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Lanthanoid single-ion magnets with the LnN10 coordination geometry
Authors of publication	Zhong-Xia Jiang; Jun-Liang Liu; Yan-Cong Chen; Jiang Liu; Jian-Hua Jia; Ming-Liang Tong
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6261
a	20.69 ± 0.0004 Å
b	19.5456 ± 0.0005 Å
c	24.427 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	9878.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119062.cif
184029	2016-06-28	cif/ Adding structures of 7119061, 7119062 via cif-deposit CGI script.	7119062.cif