Crystallography Open Database

Information card for entry 7061363

Preview

Coordinates	7061363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N O3
Calculated formula	C15 H15 N O3
SMILES	Oc1ccccc1/[NH+]=C/c1c([O-])c(OC)cc(c1)C
Title of publication	The first exploration of coordination chemistry using a methyl substituted o-vanillin based ligand: an example starting with Dy4/Zn2Dy2 systems displaying slow relaxation of magnetization
Authors of publication	Panja, Anangamohan; Jagličić, Zvonko; Herchel, Radovan; Brandão, Paula; Pramanik, Kuheli; Jana, Narayan Ch.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	12
Pages of publication	5627 - 5637
a	14.2508 ± 0.0006 Å
b	9.3792 ± 0.0004 Å
c	19.5878 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2618.13 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0767
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
275044 (current)	2022-05-05	cif/ Updating files of 7061362, 7061363, 7061364, 7061365 Original log message: Adding full bibliography for 7061362--7061365.cif.	7061363.cif
273310	2022-03-04	cif/ Adding structures of 7061362, 7061363, 7061364, 7061365 via cif-deposit CGI script.	7061363.cif