Crystallography Open Database

Information card for entry 7126975

Preview

Coordinates	7126975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H84 O10 S6
Calculated formula	C63 H84 O10 S6
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	20.246 ± 0.0009 Å
b	15.263 ± 0.0007 Å
c	21.6226 ± 0.001 Å
α	90°
β	114.172 ± 0.002°
γ	90°
Cell volume	6095.9 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1489
Residual factor for significantly intense reflections	0.1043
Weighted residual factors for significantly intense reflections	0.3368
Weighted residual factors for all reflections included in the refinement	0.3753
Goodness-of-fit parameter for all reflections included in the refinement	1.354
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
255944 (current)	2020-09-06	cif/ Updating files of 7126975, 7126976, 7126977, 7126978 Original log message: Adding full bibliography for 7126975--7126978.cif.	7126975.cif
254565	2020-07-25	cif/ Adding structures of 7126975, 7126976, 7126977, 7126978 via cif-deposit CGI script.	7126975.cif