Crystallography Open Database

Information card for entry 7701408

Preview

Coordinates	7701408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H55 N7 O27 Ti2
Calculated formula	C22 H55 N7 O27 Ti2
SMILES	[Ti]12345(OO5)[N](CC(=O)O2)(CC(=O)O3)C(C)C[N]1(CC(=O)O4)CC(=O)O[H]OC(=O)C[N]12CC(=O)O[Ti]1345(OO5)[N](CC(=O)O4)(CC(=O)O3)C(C)C2.[NH4+].[NH4+].O.O.O.[NH4+].O.O.O.O
Title of publication	Regioselective conversions of H4pdta (1,2-propanediaminetetraacetic acid) and H4eed3a to their triacetates on peroxotitanates
Authors of publication	Yang, Yu-chen; Liu, Qiong-Xin; Zhou, Zhao-Hui; Wan, Huilin
Journal of publication	Dalton Transactions
Year of publication	2019
a	22.998 ± 0.014 Å
b	12.0774 ± 0.0013 Å
c	16.442 ± 0.009 Å
α	90°
β	124.99 ± 0.04°
γ	90°
Cell volume	3741 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1521
Residual factor for significantly intense reflections	0.0849
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
219471 (current)	2019-10-24	cif/ Adding structures of 7701405, 7701406, 7701407, 7701408 via cif-deposit CGI script.	7701408.cif