Crystallography Open Database

Information card for entry 7037356

Preview

Coordinates	7037356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 Mn2 N6 O13
Calculated formula	C27 H24 Mn2 N6 O13
SMILES	[Mn]12(OC(=O)CNC(=O)C[N]3[Mn](OC(=O)CNC(=O)C[N]2=Cc2[n]1cccc2)([n]1ccccc1C=3)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].OC
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	12.307 ± 0.01 Å
b	11.341 ± 0.009 Å
c	24.874 ± 0.019 Å
α	90°
β	94.052 ± 0.015°
γ	90°
Cell volume	3463 ± 5 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2075
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1789
Goodness-of-fit parameter for all reflections included in the refinement	0.839
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.	7037356.cif
170437	2015-11-21	cif/ Adding structures of 7037352, 7037353, 7037354, 7037355, 7037356, 7037357, 7037358 via cif-deposit CGI script.	7037356.cif