Crystallography Open Database

Information card for entry 7229305

Preview

Coordinates	7229305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H92 Dy6 N12 O29
Calculated formula	C64 H92 Dy6 N12 O29
SMILES	[Dy]1234567[N]8=Cc9c%10[O]4[Dy]4%11%12%13%14%15[N](=Cc%10cc(c9)C)C[C@H]([O]9%13[Dy]%10%13%16%17%18%19[N]%20=Cc%21c%22[O]%16[Dy]%16%23%24%25%26([N](=Cc%22cc(c%21)C)C[C@H]([O]3%23[Dy]3%21%22([O]%25[C@H](C[N]%16=Cc%16c([O]%18%24)c(cc(c%16)C)C=[N]%10C[C@H]([O]%12%19[Dy]%10%129([O]%17[C@H](C%20)C)([O]%15[C@H](C[N]4=Cc4c([O]6%14)c(cc(c4)C)C=[N]1C[C@H]([O]7%263)C)C)(ON(=[O]%10)=O)[O]=N(=O)O%12)C)C)([O]5[C@H](C8)C)(ON(=[O]%21)=O)[O]=N(=O)O%22)C)[O]2%11%13)C.OC.OC.OC.OC
Title of publication	The effect of additional methyl on the magnetic relaxation and toroidal moment of Dy6 complex
Authors of publication	Lin, Shuang-Yan; Wu, Jianfeng; Xu, Zhikun
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	75
Pages of publication	47520
a	12.4459 ± 0.0005 Å
b	13.8185 ± 0.0005 Å
c	25.2852 ± 0.001 Å
α	82.073 ± 0.001°
β	81.87 ± 0.001°
γ	75.4 ± 0.001°
Cell volume	4142.1 ± 0.3 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 2 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	0.075
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
201885 (current)	2017-10-10	cif/ Adding structures of 7229305, 7229306 via cif-deposit CGI script.	7229305.cif