Crystallography Open Database

Information card for entry 1518518

Preview

Coordinates	1518518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 Cl2 Fe N O Pt S
Calculated formula	C21 H25 Cl2 Fe N O Pt S
SMILES	[Pt]([S](=O)(C)C)(Cl)(Cl)[N](=C[c]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]3[cH]8[cH]29)[C@@H](C)c1ccccc1
Title of publication	Experimental and Theoretical Studies of the Factors Affecting the Cycloplatination of the Chiral Ferrocenylaldimine (SC)-[(η5-C5H5)Fe{(η5-C5H4)‒C(H)=N‒CH(Me)(C6H5)}]
Authors of publication	López, Concepción; Bosque, Ramón; Pujol, Marta; Simó, Jonathan; Sevilla, Eila; Font-Bardía, Mercè; Messeguer, Ramon; Calvis, Carme
Journal of publication	Inorganics
Year of publication	2014
Journal volume	2
Journal issue	4
Pages of publication	620
a	11.167 ± 0.001 Å
b	13.257 ± 0.001 Å
c	14.878 ± 0.001 Å
α	90°
β	90 ± 0.001°
γ	90°
Cell volume	2202.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518518.cif
129331	2015-01-03	cif/ Adding structures of 1518518 via cif-deposit CGI script.	1518518.cif