Crystallography Open Database

Information card for entry 7044950

Preview

Coordinates	7044950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H46 Br0.33 Cu0.33 N O13 P Ti3
Calculated formula	C27 H53 Br0.333333 Cu0.333333 N O13 P Ti3
Title of publication	Ligand dependent assembly of trinuclear titanium-oxo units into coordination tetrahedra and capsules.
Authors of publication	Fan, Xi; Narayanam, Nagaraju; Gao, Meiyan; Zhang, Lei; Zhang, Jian
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	3
Pages of publication	663 - 665
a	19.0415 ± 0.0006 Å
b	19.0415 ± 0.0006 Å
c	20.0613 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	6299.3 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	8
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.2314
Weighted residual factors for all reflections included in the refinement	0.248
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
230065 (current)	2019-11-17	cif/ Updating files of 7044948, 7044949, 7044950, 7044951 Original log message: Adding full bibliography for 7044948--7044951.cif.	7044950.cif
204013	2017-12-06	cif/ Adding structures of 7044948, 7044949, 7044950, 7044951 via cif-deposit CGI script.	7044950.cif