Crystallography Open Database

Information card for entry 7019047

7019046 << 7019047 >> 7019048

Preview

Coordinates	7019047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H45 N9 O5 Ti
Calculated formula	C32 H45 N9 O5 Ti
SMILES	[Ti]123([O]=C(NC)c4n2c(cc4)C(c2n3c(cc2)C(=[O]1)NC)(c1[nH]c(cc1)C(=O)NC)C)(OC(C)C)OC(C)C.N#CC.N#CC.N#CC
Title of publication	Directed secondary interactions in transition metal complexes of tripodal pyrrole imine and amide ligands
Authors of publication	Hart, John S.; Nichol, Gary S.; Love, Jason B.
Journal of publication	Dalton Transactions
Year of publication	2012
Journal volume	41
Journal issue	19
Pages of publication	5785
a	11.704 ± 0.01 Å
b	35.3 ± 0.03 Å
c	9.483 ± 0.012 Å
α	90°
β	112.407 ± 0.012°
γ	90°
Cell volume	3622 ± 6 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 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	0.1287
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.185
Weighted residual factors for all reflections included in the refinement	0.2089
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179894 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/90.	7019047.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019047.cif
56032	2012-05-08	cif/ Adding structures of 7019044, 7019045, 7019046, 7019047 via cif-deposit CGI script.	7019047.cif