Crystallography Open Database

Information card for entry 7111487

Preview

Coordinates	7111487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 Cl F3 Fe N5 O6 S
Calculated formula	C29 H21 Cl F3 Fe N5 O6 S
SMILES	[Fe]1234(Cl)[n]5ccccc5C(O)(c5[n]1cccc5)c1[n]2c(ccc1)C(O)(c1[n]3cccc1)c1[n]4cccc1.O=S(=O)([O-])C(F)(F)F.OC
Title of publication	Highly cytotoxic iron(ii) complexes with pentadentate pyridyl ligands as a new class of anti-tumor agents
Authors of publication	Wong, Ella Lai-Ming; Fang, Guo-Su; Che, Chi-Ming; Zhu, Nianyong
Journal of publication	Chemical Communications
Year of publication	2005
Journal issue	36
Pages of publication	4578 - 4580
a	8.57 ± 0.002 Å
b	12.315 ± 0.003 Å
c	15.762 ± 0.003 Å
α	102.03 ± 0.03°
β	97.89 ± 0.03°
γ	108.04 ± 0.03°
Cell volume	1510.1 ± 0.7 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.1729
Goodness-of-fit parameter for all reflections included in the refinement	0.943
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180228 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/14.	7111487.cif
96539	2014-01-29	cif/ Adding structures of 7111485, 7111486, 7111487 via cif-deposit CGI script.	7111487.cif