Crystallography Open Database

Information card for entry 7219302

7219301 << 7219302 >> 7219303

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Structure parameters

Formula	C44 H58 N2 O2 Ti
Calculated formula	C44 H58 N2 O2 Ti
SMILES	[Ti]1(OC(C)C)(OC(C)C)N(c2c(cccc2C(C)C)C(C)C)[C@@H]2c3c(c4c(cccc4)[C@@H]2N1c1c(cccc1C(C)C)C(C)C)cccc3
Title of publication	Stereoselective Ring-Opening Polymerization of rac-Lactides Catalyzed by Titanium Complexes Containing N, N-Bidentate Phenanthrene Derivatives
Authors of publication	Gao, Bo; Duan, Qian; Li, Yanhui; Li, Dongni; Zhang, Liqiu; Cui, Yuan; Hu, Ning-Hai; Pang, Xuan
Journal of publication	RSC Adv.
Year of publication	2015
a	17.034 ± 0.006 Å
b	18.233 ± 0.006 Å
c	12.983 ± 0.004 Å
α	90°
β	94.444 ± 0.006°
γ	90°
Cell volume	4020 ± 2 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1721
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.2158
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219302.cif
180524	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/93.	7219302.cif
129670	2015-01-15	cif/ Adding structures of 7219302 via cif-deposit CGI script.	7219302.cif