Crystallography Open Database

Information card for entry 7124713

Preview

Coordinates	7124713.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tris-(4-methylthiazolyl)cyclotriguaiacylene hydrate
Formula	C36 H41 N3 O10 S3
Calculated formula	C36 H33 N3 O10 S3
Title of publication	M12L8 metallo-supramolecular cube with cyclotriguaiacylene-type ligand: spontaneous resolution of cube and its constituent host ligand.
Authors of publication	Fowler, Jonathan M.; Thorp-Greenwood, Flora L; Warriner, Stuart L.; Willans, Charlotte E.; Hardie, Michaele J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	56
Pages of publication	8699 - 8702
a	14.5223 ± 0.0019 Å
b	14.5223 ± 0.0019 Å
c	10.2703 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	1875.8 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.1323
Residual factor for significantly intense reflections	0.0886
Weighted residual factors for significantly intense reflections	0.226
Weighted residual factors for all reflections included in the refinement	0.2598
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234157 (current)	2019-11-23	cif/ Adding structures of 7124713, 7124714, 7124715, 7124716 via cif-deposit CGI script.	7124713.cif