Crystallography Open Database

Information card for entry 8104556

Preview

Coordinates	8104556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27 Cl2 N3 O10 Ti
Calculated formula	C28 H27 Cl2 N3 O10 Ti
Title of publication	The crystal structure of 6,6′-(((2-(dimethylamino)ethyl)azanediyl)bis(methylene))bis(benzo[d][1,3]dioxol-5-ol ato-κ4 N,N′,O,O′)-(pyridine-2,6-dicarboxylato-N,O,O′)-titanium(IV)-dichloromethane(1/1), C27H25N3O10Ti
Authors of publication	Li, Shanjia; Wang, Peng; Ji, Mingyu; Yang, Mingjun; Pu, Xiuying; Zhao, Tiankun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1165 - 1167
a	11.3366 ± 0.0011 Å
b	11.0253 ± 0.0011 Å
c	23.716 ± 0.002 Å
α	90°
β	100.839 ± 0.002°
γ	90°
Cell volume	2911.4 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1596
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	0.901
Diffraction radiation probe	x-ray
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
272876 (current)	2022-02-09	cif/ Adding structures of 8104556 via cif-deposit CGI script.	8104556.cif