Crystallography Open Database

Information card for entry 7127777

Preview

Coordinates	7127777.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CPDC
Chemical name	hexakis(carboxyphenyl) tri(dithiolylidene)cyclohexanetrione
Formula	C73 H46 O19 S6
Calculated formula	C73 H46 O19 S6
Title of publication	A hydrogen-bonded organic framework based on redox-active tri(dithiolylidene)cyclohexanetrione.
Authors of publication	Shivakumar, Kilingaru I.; Noro, Shin-Ichiro; Yamaguchi, Yuna; Ishigaki, Yusuke; Saeki, Akinori; Takahashi, Kiyonori; Nakamura, Takayoshi; Hisaki, Ichiro
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	9
Pages of publication	1157 - 1160
a	20.5397 ± 0.0008 Å
b	42.5569 ± 0.0012 Å
c	8.5642 ± 0.0004 Å
α	90°
β	90.348 ± 0.004°
γ	90°
Cell volume	7485.9 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0992
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1813
Weighted residual factors for all reflections included in the refinement	0.2048
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
261561 (current)	2021-02-05	cif/ Updating files of 7127777 Original log message: Adding full bibliography for 7127777.cif.	7127777.cif
260837	2021-01-08	cif/ Adding structures of 7127777 via cif-deposit CGI script.	7127777.cif