Crystallography Open Database

Information card for entry 7044949

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Coordinates	7044949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H53 O14 P S Ti3
Calculated formula	C27 H48 O14 P S 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	18.9359 ± 0.0005 Å
b	18.9359 ± 0.0005 Å
c	49.4964 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	15370.1 ± 0.7 Å³
Cell temperature	100.02 ± 0.16 K
Ambient diffraction temperature	100.02 ± 0.16 K
Number of distinct elements	6
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.1187
Residual factor for significantly intense reflections	0.0968
Weighted residual factors for significantly intense reflections	0.2842
Weighted residual factors for all reflections included in the refinement	0.3004
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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