Crystallography Open Database

Information card for entry 7245559

Preview

Coordinates	7245559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B4 H16 N2 O11
Calculated formula	B4 H16 N2 O11
SMILES	O1[B]2(OB(O[B](OB1O)(O2)O)O)O.O.O.[NH4+].[NH4+]
Title of publication	Lanthanide(iii)-oxamato complexes containing Nd3+ and Ho3+: crystal structures, magnetic properties, and ab initio calculations
Authors of publication	Vaz, Raphael C. A.; Esteves, Isabela O.; Oliveira, Willian X. C.; Honorato, João; Martins, Felipe T.; da Silva Júnior, Eufrânio N.; de C. A. Valente, Daniel; Cardozo, Thiago M.; Horta, Bruno A. C.; Mariano, Davor L.; Nunes, Wallace C.; Pedroso, Emerson F.; Pereira, Cynthia L. M.
Journal of publication	CrystEngComm
Year of publication	2022
a	7.16499 ± 0.00007 Å
b	10.59066 ± 0.00011 Å
c	7.24742 ± 0.00006 Å
α	90°
β	98.629 ± 0.0009°
γ	90°
Cell volume	543.723 ± 0.009 Å³
Cell temperature	90.1 ± 0.6 K
Ambient diffraction temperature	90.1 ± 0.6 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
278135 (current)	2022-09-24	cif/ Adding structures of 7245559, 7245560 via cif-deposit CGI script.	7245559.cif