Crystallography Open Database

Information card for entry 4303122

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Structure parameters

Formula	C22 H32 F12 N2 O4 Ti
Calculated formula	C22 H32 F12 N2 O4 Ti
SMILES	[Ti]123(OC(C[N]42[C@@H]([C@@H]2[N]3(CCC2)CC(O1)(C(F)(F)F)C(F)(F)F)CCC4)(C(F)(F)F)C(F)(F)F)(OC(C)C)OC(C)C
Title of publication	2,2'-Bipyrrolidine versus 1,2-Diaminocyclohexane as Chiral Cores for Helically Wrapping Diamine-Diolate Ligands
Authors of publication	Ekaterina Sergeeva; Jacob Kopilov; Israel Goldberg; Moshe Kol
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	8075 - 8077
a	9.619 ± 0.0003 Å
b	8.5993 ± 0.0003 Å
c	16.9762 ± 0.0007 Å
α	90°
β	93.2212 ± 0.0011°
γ	90°
Cell volume	1402 ± 0.09 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4303122.cif
179069	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/31.	4303122.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303122.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303122.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303122.cif