Crystallography Open Database

Information card for entry 1556832

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Coordinates	1556832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C116 H106 Cd8 I16 N4 O8 S8
Calculated formula	C116 H106 Cd8 I16 N4 O8 S8
SMILES	[I]1[Cd]234([I][Cd]5671[n]1c8cccc1C[O]5c1ccccc1C[S]7Cc1ccccc1C[S]6Cc1ccccc1OC8)[n]1c5COc6c(C[S]3Cc3ccccc3C[S]4Cc3c(cccc3)[O]2Cc1ccc5)cccc6.I[Cd]123[n]4c5cccc4C[O]1c1ccccc1C[S]3Cc1ccccc1C[S]2Cc1ccccc1OC5.I[Cd]1(I)[I][Cd]([I]1)(I)I.I[Cd]123[n]4c5cccc4C[O]1c1ccccc1C[S]3Cc1ccccc1C[S]2Cc1ccccc1OC5.I[Cd]1(I)[I][Cd]([I]1)(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	11.3166 ± 0.0011 Å
b	13.4404 ± 0.0015 Å
c	24.586 ± 0.002 Å
α	86.655 ± 0.007°
β	89.396 ± 0.006°
γ	78.371 ± 0.007°
Cell volume	3656.5 ± 0.6 Å³
Cell temperature	171 ± 2 K
Ambient diffraction temperature	171 ± 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	0.2147
Residual factor for significantly intense reflections	0.1848
Weighted residual factors for significantly intense reflections	0.4191
Weighted residual factors for all reflections included in the refinement	0.4304
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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.	1556832.cif