Crystallography Open Database

Information card for entry 7116103

Preview

Coordinates	7116103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 F3 Mn N5 O5
Calculated formula	C21 H17 F3 Mn N5 O5
SMILES	C(#[O])[Mn]1(C#[O])(C#[O])(n2nc(c(C(F)(F)F)n2)C(=O)OCC)[n]2c(cc(cc2)C)c2cc(cc[n]12)C
Title of publication	Amino acid bioconjugation via iClick reaction of an oxanorbornadiene-masked alkyne with a MnI(bpy)(CO)3-coordinated azide
Authors of publication	Lucas Henry; Christoph Schneider; Benedict Mutzel; Peter V. Simpson; Christoph Nagel; Katharina Fucke; Ulrich Schatzschneider
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15692
a	16.0897 ± 0.0007 Å
b	14.5131 ± 0.0006 Å
c	19.1832 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4479.5 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.0427
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180275 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116103.cif
129045	2014-12-24	cif/ Adding structures of 7116102, 7116103 via cif-deposit CGI script.	7116103.cif