Crystallography Open Database

Information card for entry 7002141

Preview

Coordinates	7002141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H73 As2 N3 O6 S6 Ti
Calculated formula	C81 H67 As2 N3 O6 S6 Ti
SMILES	[Ti]12345Sc6c(S1)cccc6C(=O)NCc1c(c(CNC(=O)c6c(S2)c(S3)ccc6)c(c(CNC(=O)c2c(S4)c(S5)ccc2)c1C)C)C.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O
Title of publication	Coordination chemistry of the sulfur analog of tricatechol siderophores
Authors of publication	Birkmann, Birgit; Seidel, Wolfram W.; Pape, Tania; Ehlers, Andreas W.; Lammertsma, Koop; Ekkehardt Hahn, F.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	36
Pages of publication	7350 - 7352
a	14.433 ± 0.003 Å
b	14.456 ± 0.003 Å
c	19.842 ± 0.004 Å
α	90.257 ± 0.004°
β	90.467 ± 0.004°
γ	119.715 ± 0.004°
Cell volume	3595.2 ± 1.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
179719 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/21.	7002141.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002141.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002141.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002141.cif