Crystallography Open Database

Information card for entry 1544218

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Structure parameters

Chemical name	{6,6'-Dimethyl-2,2'-bis[(2-oxidobenzylidene)amino]-1,1'-biphenyl-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}bis(propan-2-olato-κ<i>O</i>)titanium(IV) <i>n</i>-hexane hemisolvate
Formula	C37 H43 N2 O4 Ti
Calculated formula	C37 H43 N2 O4 Ti
Title of publication	{6,6'-Dimethyl-2,2'-bis[(2-oxidobenzylidene)amino]-1,1'-biphenyl-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}bis(propan-2-olato-κ<i>O</i>)titanium(IV) <i>n</i>-hexane hemisolvate
Authors of publication	Chen, Liang; Deng, Xuebin
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	9
Pages of publication	x161482
a	9.4212 ± 0.0017 Å
b	12.062 ± 0.002 Å
c	16.116 ± 0.003 Å
α	107.369 ± 0.003°
β	95.857 ± 0.003°
γ	107.938 ± 0.004°
Cell volume	1624.5 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1611
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544218.cif 1544218.hkl
186808	2016-09-28	cif/ hkl/ Adding structures of 1544218 via cif-deposit CGI script.	1544218.cif 1544218.hkl