Crystallography Open Database

Information card for entry 4329317

Preview

Coordinates	4329317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 Mn N7 O3
Calculated formula	C11 H8 Mn N7 O3
SMILES	[Mn]1([n]2n(C(=N\C#N)\N1)ccc2)([n]1[nH]ccc1)(C#[O])(C#[O])C#[O]
Title of publication	Coordination versus Coupling of Dicyanamide in Molybdenum and Manganese Pyrazole Complexes
Authors of publication	Marta Arroyo; Patricia Gómez-Iglesias; Jose Miguel Martín-Alvarez; Celedonio M. Alvarez; Daniel Miguel; Fernando Villafañe
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6070 - 6080
a	7.7764 ± 0.0018 Å
b	13.535 ± 0.003 Å
c	13.609 ± 0.003 Å
α	90°
β	102.601 ± 0.005°
γ	90°
Cell volume	1397.9 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1
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
179396 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/93.	4329317.cif
78365	2013-04-02	cif/ Adding structures of 4329317 via cif-deposit CGI script.	4329317.cif