Crystallography Open Database

Information card for entry 7116102

Preview

Coordinates	7116102.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(OC-6-33)-tricarbonyl(4,4'-dimethyl-2,2'-bipyridine)(4-oxo-DL-phenylalanyl-5-trifluoromethyl-2H-1,2,3-triazolate-N2) manganese(I)
Formula	C29 H24 F3 Mn N6 O6
Calculated formula	C29 H24 F3 Mn N6 O6
SMILES	[Mn]1([n]2ccc(cc2c2[n]1ccc(C)c2)C)(n1nc(c(n1)C(F)(F)F)C(=O)N[C@H](C(=O)OC)Cc1ccccc1)(C#[O])(C#[O])C#[O]
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	9.2447 ± 0.0008 Å
b	15.2085 ± 0.0012 Å
c	10.6362 ± 0.0009 Å
α	90°
β	98.28 ± 0.003°
γ	90°
Cell volume	1479.8 ± 0.2 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.0369
Diffraction radiation probe	x-ray
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
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.	7116102.cif
129045	2014-12-24	cif/ Adding structures of 7116102, 7116103 via cif-deposit CGI script.	7116102.cif