Crystallography Open Database

Information card for entry 7712169

Preview

Coordinates	7712169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 Cu N5 O6
Calculated formula	C16 H17 Cu N5 O6
SMILES	c1cncc2c3cc4c(c[n]3[Cu]([n]12)(ON(=O)=O)ON(=O)=O)[C@H]1C[C@@H](C4)C1(C)C
Title of publication	Two temperature-induced 1D Cu<sup>II</sup> chain enantiomeric pairs showing different magnetic properties and nonlinear optical responses.
Authors of publication	Li, Xi-Li; Li, Yanan; Wang, Ailing; Gao, Congli; Cui, Minghui; Liu, Cai-Ming; Zhou, Liming
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	8
Pages of publication	2440 - 2447
a	10.5166 ± 0.0003 Å
b	12.0542 ± 0.0005 Å
c	14.338 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1817.62 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
283237 (current)	2023-05-05	cif/ Updating files of 7712168, 7712169, 7712170, 7712171 Original log message: Adding full bibliography for 7712168--7712171.cif.	7712169.cif
280448	2023-01-20	cif/ Adding structures of 7712168, 7712169, 7712170, 7712171 via cif-deposit CGI script.	7712169.cif