Crystallography Open Database

Information card for entry 7027335

Preview

Coordinates	7027335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H38 Cl N2 O3 P2 Pt
Calculated formula	C43 H37 Cl N2 O3 P2 Pt
SMILES	[Pt]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)N1C(=O)C(C)=CN(C)C1=O.OC
Title of publication	Synthesis of platinum(II) complexes of thymidine and 1-methylthymine (1-MeThy); crystal structure of cis-[PtCl(1-MeThy)(PPh3)2]
Authors of publication	De Napoli, Lorenzo; Iacovino, Rosa; Messere, Anna; Montesarchio, Daniela; Piccialli, Gennaro; Romanelli, Alessandra; Ruffo, Francesco; Saviano, Michele
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	12
Pages of publication	1945
a	11.176 ± 0.008 Å
b	13.892 ± 0.009 Å
c	13.363 ± 0.012 Å
α	97.31 ± 0.06°
β	91.32 ± 0.06°
γ	88 ± 0.06°
Cell volume	2056 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0515
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	0.838
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179979 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/73.	7027335.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7027335.cif
95276	2014-01-28	cif/ Adding structures of 7027335 via cif-deposit CGI script.	7027335.cif