Crystallography Open Database

Information card for entry 2233700

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Structure parameters

Chemical name	[(4<i>R</i>,5<i>R</i>)-(2,2-Dimethyl-1,3-dioxolane-4,5- diyl)bis(diphenylmethanolato)]-κ^2^<i>O</i>:<i>O</i>']bis(<i>N</i>- methylmethanaminato)titanium(IV)
Formula	C35 H40 N2 O4 Ti
Calculated formula	C35 H40 N2 O4 Ti
SMILES	[Ti]1(OC([C@@H]2OC(O[C@H]2C(O1)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1)(N(C)C)N(C)C
Title of publication	[(4<i>R</i>,5<i>R</i>)-(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanolato)-κ^2^<i>O</i>:<i>O</i>']bis(<i>N</i>-methylmethanaminato)titanium(IV)
Authors of publication	Roteta, Leslie; Tanski, Joseph M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	m217
a	9.493 ± 0.002 Å
b	21.406 ± 0.006 Å
c	15.743 ± 0.004 Å
α	90°
β	93.562 ± 0.004°
γ	90°
Cell volume	3192.9 ± 1.4 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1165
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1462
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
201979 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2233700.cif 2233700.hkl
181259	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/37.	2233700.cif 2233700.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2233700.cif 2233700.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2233700.cif 2233700.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2233700.cif 2233700.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2233700.cif 2233700.hkl
38514	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2233700 via cif-deposit CGI script.	2233700.cif