Crystallography Open Database

Information card for entry 1508403

Preview

Coordinates	1508403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H17 Mo N5 O3
Calculated formula	C25 H17 Mo N5 O3
SMILES	[Mo]1([n]2cccc3c2c2[n]1cccc2cc3)([n]1ccccc1Nc1ncccc1)(C#[O])(C#[O])C#[O]
Title of publication	Short Intramolecular N-H...C(carbonyl) Interactions in Mixed-Ligand Molybdenum Hexacarbonyl Derivatives
Authors of publication	Budge, Matthew G.; Muir, Kathleen J.; McQuillan, Geoffrey P.; Harrison, William T.A.
Journal of publication	Crystals
Year of publication	2012
Journal volume	1
Journal issue	2
Pages of publication	47 - 58
a	11.0965 ± 0.0005 Å
b	13.0586 ± 0.0006 Å
c	16.6135 ± 0.0008 Å
α	90°
β	108.324 ± 0.001°
γ	90°
Cell volume	2285.31 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0719
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	0.868
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508403.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508403.cif
69133	2012-12-03	cif/ Updating files of 1508403 Original log message: journal volume and issue reversed	1508403.cif
69001	2012-11-29	cif/ Adding structures of 1508403 via cif-deposit CGI script.	1508403.cif