Crystallography Open Database

Information card for entry 1529214

Preview

Coordinates	1529214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H76 Dy N11 O
Calculated formula	C92 H76 Dy N11 O
SMILES	[Dy]123456([n]7c8ccc7=C(c7[o]2c(cc7)C(=c2[n]6c(C(=c6n1c(cc6)=C8c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)cc2)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[n]1c2=Nc6n3c(N=c3[n]4c(N=c4n5c(=Nc1c1c2cccc1)c1ccccc41)c1ccccc31)c1ccccc61
Title of publication	Rational enhancement of the energy barrier of bis(tetrapyrrole) dysprosium SMMs via replacing atom of porphyrin core
Authors of publication	Cao, Wei; Gao, Chen; Zhang, Yi-Quan; Qi, Dongdong; Liu, Tao; Wang, Kang; Duan, Chunying; Gao, Song; Jiang, Jianzhuang
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5947
a	17.5705 ± 0.0012 Å
b	22.6256 ± 0.0012 Å
c	24.6091 ± 0.0011 Å
α	90°
β	100.073 ± 0.006°
γ	90°
Cell volume	9632.4 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1302
Residual factor for significantly intense reflections	0.0996
Weighted residual factors for significantly intense reflections	0.2531
Weighted residual factors for all reflections included in the refinement	0.2788
Goodness-of-fit parameter for all reflections included in the refinement	0.934
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170943 (current)	2015-12-09	cif/ Updating files of 1529214, 1529215 Original log message: Adding full bibliography for 1529214--1529215.cif.	1529214.cif
152311	2015-07-21	cif/ Adding structures of 1529214, 1529215 via cif-deposit CGI script.	1529214.cif