Crystallography Open Database

Information card for entry 7126977

Preview

Coordinates	7126977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H73.5 Br6 Cl0.5 Hg3 N O10 S6
Calculated formula	C59 H73.5 Br6 Hg3 N O10 S6
SMILES	[Hg](Br)(Br)[S]1CCOc2c3cc4OCC[S]5[Hg](Br)(Br)[S](CC5)CCSCCOc5c(cc(OCC[S]6[Hg](Br)(Br)[S](CC1)CC6)c(Cc1cc(OC)c(Cc4c2)cc1OC)c5)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)C3.CC#N
Title of publication	Metallosupramolecules of pillar[5]-bis-trithiacrown including a mercury(ii) iodide ion-triplet complex.
Authors of publication	Shin, Mingyeong; Seo, Sujin; Park, In-Hyeok; Lee, Eunji; Habata, Yoichi; Lee, Shim Sung
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	70
Pages of publication	10135 - 10138
a	15.5878 ± 0.0002 Å
b	20.0801 ± 0.0003 Å
c	24.7383 ± 0.0004 Å
α	90°
β	94.682 ± 0.001°
γ	90°
Cell volume	7717.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7126977.cif
255944	2020-09-06	cif/ Updating files of 7126975, 7126976, 7126977, 7126978 Original log message: Adding full bibliography for 7126975--7126978.cif.	7126977.cif
254565	2020-07-25	cif/ Adding structures of 7126975, 7126976, 7126977, 7126978 via cif-deposit CGI script.	7126977.cif