Crystallography Open Database

Information card for entry 4328510

Preview

Coordinates	4328510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16.5 H20 Cl2 Mo N2 O5
Calculated formula	C16.5 H20 Cl2 Mo N2 O5
SMILES	[Mo]123(Cl)([n]4ccccc4C=[N]1C(C(=O)OC)CO)(C#[O])(C#[O])[CH2]=[C]2(C3)C.C(Cl)Cl
Title of publication	Iminopyridine Complexes of Manganese, Rhenium, and Molybdenum Derived from Amino Ester Methylserine and Peptides Gly-Gly, Gly-Val, and Gly-Gly-Gly: Self-Assembly of the Peptide Chains
Authors of publication	Celedonio M. Álvarez; Raúl García-Rodríguez; Daniel Miguel
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2984 - 2996
a	9.625 ± 0.002 Å
b	11.315 ± 0.003 Å
c	18.996 ± 0.004 Å
α	80.184 ± 0.004°
β	86.999 ± 0.004°
γ	82.72 ± 0.004°
Cell volume	2021.1 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4328510.cif
77488	2013-03-28	cif/ Adding structures of 4328510 via cif-deposit CGI script.	4328510.cif