Crystallography Open Database

Information card for entry 4304862

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Structure parameters

Formula	C127 H190 N6 O19 S2 Ti3
Calculated formula	C127 H190 N6 O19 S2 Ti3
Title of publication	In Situ Formation of Heterobimetallic Salen Complexes Containing Titanium and/or Vanadium Ions
Authors of publication	Yuri N. Belokon'; William Clegg; Ross W. Harrington; Michael North; Carl Young
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	3801 - 3814
a	27.38 ± 0.002 Å
b	27.38 ± 0.002 Å
c	38.033 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	24692 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.6709 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	4304862.cif
179086	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 4/30/48.	4304862.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304862.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304862.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304862.cif