Crystallography Open Database

Information card for entry 7037358

Preview

Coordinates	7037358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H34 Mo2 N6 O10
Calculated formula	C32 H34 Mo2 N6 O10
SMILES	[Mo]1234(OC(=O)CNC(=O)C[N]5[Mo]67(OC(=O)CNC(=O)C[N]2=Cc2[n]1cccc2)([n]1ccccc1C=5)(C#[O])(C#[O])[CH2]=[C]6(C7)C)(C#[O])(C#[O])[CH2]=[C]3(C4)C
Title of publication	Metallamacrocycle formation through dimerization of metal bioconjugates derived from amino acids and peptides.
Authors of publication	Álvarez, Celedonio M; García-Rodríguez, Raúl; Miguel, Daniel
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	3
Pages of publication	963 - 972
a	14.364 ± 0.003 Å
b	15.562 ± 0.003 Å
c	21.783 ± 0.004 Å
α	75.094 ± 0.004°
β	79.901 ± 0.004°
γ	67.876 ± 0.004°
Cell volume	4342.1 ± 1.5 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1584
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	0.734
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
176044 (current)	2016-02-05	cif/ Updating files of 7037352, 7037353, 7037354, 7037355, 7037356, 7037357, 7037358 Original log message: Adding full bibliography for 7037352--7037358.cif.	7037358.cif
170437	2015-11-21	cif/ Adding structures of 7037352, 7037353, 7037354, 7037355, 7037356, 7037357, 7037358 via cif-deposit CGI script.	7037358.cif