Crystallography Open Database

Information card for entry 7706778

Preview

Coordinates	7706778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H66 Cl4 N4 O9 Ti2
Calculated formula	C56 H66 Cl4 N4 O9 Ti2
SMILES	c12c3cc(cc1Cc1c(c(cc(c1)C)C[NH+](C)Cc1c4c(cc(c1)C)Cc1c5c(cc(c1)C)Cc1c(c(cc(c1)C)C[NH+](C)Cc1c(c(cc(c1)C)C3)O[Ti](O2)(O[Ti](O4)(O5)(Cl)(Cl)[OH2])(Cl)(Cl)[OH2])O)O)C.C(#N)C.CC#N
Title of publication	Titanium complexes bearing oxa- and azacalix[4, 6]arenes: structural studies and use in the ring opening homo-/co-polymerization of cyclic esters.
Authors of publication	Xing, Tian; Prior, Timothy J.; Chen, Kai; Redshaw, Carl
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	12
Pages of publication	4396 - 4407
a	12.67497 ± 0.00008 Å
b	14.54109 ± 0.00008 Å
c	18.76966 ± 0.0001 Å
α	111.98 ± 0.0005°
β	95.8292 ± 0.0005°
γ	96.158 ± 0.0005°
Cell volume	3151.55 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263793 (current)	2021-04-05	cif/ Updating files of 7706773, 7706774, 7706775, 7706776, 7706777, 7706778, 7706779 Original log message: Adding full bibliography for 7706773--7706779.cif.	7706778.cif
262784	2021-03-06	cif/ Adding structures of 7706773, 7706774, 7706775, 7706776, 7706777, 7706778, 7706779 via cif-deposit CGI script.	7706778.cif