Crystallography Open Database

Information card for entry 7128450

Preview

Coordinates	7128450.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetraacid cage CG1
Chemical name	6,6,12,12-tetrahydroxy-3,9-dioxapentacyclo[6.4.0.0^2,7.0^4,11.0^5,10]dodecane-2,4,8,10-tetracarboxylic acid hydrate
Formula	C14.61 H24.61 O19.39
Calculated formula	C14.61 H24.61 O19.39
Title of publication	Cubane-forming cyclic dienes that exhibit orthogonal reactivities in the solid state.
Authors of publication	Li, Changan; Sinnwell, Michael A.; Swenson, Dale C.; MacGillivray, Leonard R.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	55
Pages of publication	6725 - 6727
a	7.7763 ± 0.0019 Å
b	8.1868 ± 0.0017 Å
c	8.683 ± 0.002 Å
α	82.568 ± 0.007°
β	82.756 ± 0.008°
γ	65.804 ± 0.006°
Cell volume	498.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1004
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
268508 (current)	2021-09-06	cif/ Updating files of 7128449, 7128450, 7128451, 7128452 Original log message: Adding full bibliography for 7128449--7128452.cif.	7128450.cif
266234	2021-06-08	cif/ Adding structures of 7128449, 7128450, 7128451, 7128452 via cif-deposit CGI script.	7128450.cif