Crystallography Open Database

Information card for entry 4328920

Preview

Coordinates	4328920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H40 Mo N2 O5
Calculated formula	C31 H40 Mo N2 O5
SMILES	C1(C(C)=[N](c2c(cccc2C)C)[Mo](C#[O])(C#[O])(C#[O])([N]=1c1c(cccc1C)C)[O]1CCCC1)C.C1CCCO1
Title of publication	Molybdenum 1,4-Diazabuta-1,3-diene Tricarbonyl Solvento Complexes Revisited: From Solvatochromism to Attractive Ligand-Ligand Interaction
Authors of publication	Benjamin Oelkers; Alexander Venker; Jörg Sundermeyer
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	4636 - 4643
a	8.1441 ± 0.0006 Å
b	23.6151 ± 0.0016 Å
c	15.1751 ± 0.001 Å
α	90°
β	92.979 ± 0.006°
γ	90°
Cell volume	2914.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1028
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
179392 (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 4/32/89.	4328920.cif
77959	2013-04-01	cif/ Adding structures of 4328920 via cif-deposit CGI script.	4328920.cif