Crystallography Open Database

Information card for entry 7219483

7219482 << 7219483 >> 7219484

Preview

Coordinates	7219483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H47 Cl9 Dy N12
Calculated formula	C79 H47 Cl9 Dy N12
SMILES	[Dy]123456(n7c8=C(c9[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c7cc8)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc9)c1ccccc1)n1c2=Nc3[n]6c(=Nc6n5c(N=c5[n]4c(N=c1c1c2cccc1)c1ccccc51)c1ccccc61)c1ccccc31.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Influence of Porphyrin Meso-attached Substituent on the SMM Behavior of Dysprosium(III) Double-deckers with Mixed Tetrapyrrole Ligands
Authors of publication	Jiang, Jianzhuang; Cao, Wei; Wang, Kang; Zhang, Yuehong; Wang, Hailong
Journal of publication	RSC Adv.
Year of publication	2015
a	12.7919 ± 0.0003 Å
b	13.067 ± 0.0003 Å
c	20.6488 ± 0.0006 Å
α	81.461 ± 0.002°
β	87.235 ± 0.002°
γ	89.539 ± 0.002°
Cell volume	3409.25 ± 0.15 Å³
Cell temperature	150.05 ± 0.1 K
Ambient diffraction temperature	150.05 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180525 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/94.	7219483.cif
131142	2015-02-04	cif/ Adding structures of 7219482, 7219483, 7219484 via cif-deposit CGI script.	7219483.cif