Crystallography Open Database

Information card for entry 1556831

Preview

Coordinates	1556831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H54 Cd4 I8 N2 O4 S4
Calculated formula	C58 H54 Cd4 I8 N2 O4 S4
SMILES	c12ccccc1C[S]1Cc3ccccc3C[S]3Cc4ccccc4[O]4[Cd]513([I][Cd]136([I]5)[n]5c7cccc5COc5ccccc5C[S]6Cc5ccccc5C[S]3Cc3ccccc3[O]1C7)[n]1c(cccc1CO2)C4.[I]1[Cd]([I][Cd]1(I)I)(I)I
Title of publication	Snapshot and crystallographic observations of kinetic and thermodynamic products for NO<sub>2</sub>S<sub>2</sub> macrocyclic complexes.
Authors of publication	Park, In-Hyeok; Kang, Yunji; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Seo, Sujin; Jung, Jong Hwa; Lee, Shim Sung
Journal of publication	IUCrJ
Year of publication	2018
Journal volume	5
Journal issue	Pt 1
Pages of publication	45 - 53
a	11.66 ± 0.003 Å
b	12.147 ± 0.003 Å
c	12.585 ± 0.004 Å
α	75.142 ± 0.011°
β	87.056 ± 0.013°
γ	86.996 ± 0.013°
Cell volume	1719.2 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0247
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.0457
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
246061 (current)	2019-12-26	cif/ Adding structures of 1556829, 1556830, 1556831, 1556832, 1556833 via cif-deposit CGI script.	1556831.cif