Crystallography Open Database

Information card for entry 7112042

7112041 << 7112042 >> 7112043

Preview

Coordinates	7112042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H11 Br Mn N3 O3
Calculated formula	C18 H11 Br Mn N3 O3
SMILES	Br[Mn]1([n]2ccccc2c2[n]1c(ccc2)c1ncccc1)(C#[O])(C#[O])C#[O]
Title of publication	Manganese carbonyl terpyridyl complexes: their synthesis, characterization and potential application as CO-release molecules
Authors of publication	Jean-Daniel Compain; Marc Bourrez; Matti Haukka; Alain Deronzier; Sylvie Chardon-Noblat
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2539
a	15.8469 ± 0.0003 Å
b	6.9983 ± 0.0001 Å
c	16.9166 ± 0.0003 Å
α	90°
β	115.832 ± 0.001°
γ	90°
Cell volume	1688.61 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.039
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0574
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
180234 (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 7/11/20.	7112042.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112042.cif
103361	2014-03-03	cif/ Adding structures of 7112042 via cif-deposit CGI script.	7112042.cif