Crystallography Open Database

Information card for entry 4003333

Preview

Coordinates	4003333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H44 N2 O24 P2 Ti6
Calculated formula	C54 H86 N2 O24 P2 Ti6
SMILES	CC(C)[O]1[Ti]23(OC(C)C)O[Ti]456([O]7[Ti]89([O]=P(O6)(O[Ti]6%101([O]2[Ti]([O]=C(c1cnccc1)O6)([O]=P(O3)(O[Ti]7([O]=C(c1cnccc1)O5)([O]4C(C)C)(OC(C)C)[O]8C(C)C)c1ccccc1)(OC(C)C)([O]%10C(C)C)O9)OC(C)C)c1ccccc1)OC(C)C)OC(C)C
Title of publication	Titanium‒Oxo Cluster Based Precise Assembly for Multidimensional Materials
Authors of publication	Fang, Wei-Hui; Wang, Jian-Fang; Zhang, Lei; Zhang, Jian
Journal of publication	Chemistry of Materials
Year of publication	2017
Journal volume	29
Journal issue	7
Pages of publication	2681
a	14.739 ± 0.0009 Å
b	20.9507 ± 0.001 Å
c	23.2253 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	7171.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1583
Weighted residual factors for all reflections included in the refinement	0.1706
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231525 (current)	2019-11-22	cif/ Adding structures of 4003333, 4003334, 4003335, 4003336, 4003337, 4003338, 4003339, 4003340, 4003341, 4003342, 4003343, 4003344, 4003345, 4003346, 4003347, 4003348, 4003349 via cif-deposit CGI script.	4003333.cif