Crystallography Open Database

Information card for entry 7246335

Preview

Coordinates	7246335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H126 N2 O42 Ti10
Calculated formula	C84 H126 N2 O42 Ti10
Title of publication	Substituted benzoate-anchored decanuclear titanium-oxo clusters featuring an unprecedented defective double-cubane geometry
Authors of publication	Pei, Xin-Yue; He, Ying; Wang, Jia-Yin; Wang, Hong-Yan; Bo, Qi-Bing
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	11
Pages of publication	1617 - 1625
a	15.0565 ± 0.0008 Å
b	15.5845 ± 0.0007 Å
c	16.1779 ± 0.0007 Å
α	64.8 ± 0.004°
β	66.955 ± 0.005°
γ	75.967 ± 0.004°
Cell volume	3147.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
282330 (current)	2023-04-04	cif/ Updating files of 7246333, 7246334, 7246335, 7246336 Original log message: Adding full bibliography for 7246333--7246336.cif.	7246335.cif
281135	2023-02-25	cif/ Adding structures of 7246333, 7246334, 7246335, 7246336 via cif-deposit CGI script.	7246335.cif