Crystallography Open Database

Information card for entry 4066922

Preview

Coordinates	4066922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 Mo N5 O6
Calculated formula	C13 H19 Mo N5 O6
SMILES	[Mo]123([NH2]CC[NH2]3)(C#[O])([CH](=[CH2]1)C2)(C#[O])n1nc(c(n1)C(=O)OC)C(=O)OC
Title of publication	[3+2] Cycloadditions of Molybdenum(II) Azide Complexes with Nitriles and an Alkyne
Authors of publication	Liu, Fu-Chen; Lin, Yu-Liang; Yang, Pei-Shan; Lee, Gene-Hsian; Peng, Shie-Ming
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	19
Pages of publication	4282
a	7.9487 ± 0.0002 Å
b	11.2699 ± 0.0004 Å
c	19.7532 ± 0.0006 Å
α	90°
β	91.518 ± 0.001°
γ	90°
Cell volume	1768.89 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0244
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178561 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/69.	4066922.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066922.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066922.cif
34024	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066917, 4066918, 4066919, 4066920, 4066921, 4066922, 4066923 via cif-deposit CGI script.	4066922.cif