Crystallography Open Database

Information card for entry 4104987

Preview

Coordinates	4104987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H98 Cl3 Li Mo2 N4 O2
Calculated formula	C70 H98 Cl3 Li Mo2 N4 O2
SMILES	c1(c(C(C)C)cccc1C(C)C)N1C(c2ccccc2)=[N](c2c(C(C)C)cccc2C(C)C)[Mo]234[Cl][Mo]13([Cl][Li]([Cl]2)[O](CC)CC)[N](=C(c1ccccc1)N4c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C.CCOCC
Title of publication	Journey from Mo-Mo Quadruple Bonds to Quintuple Bonds
Authors of publication	Yi-Chou Tsai; Hong-Zhang Chen; Chie-Chieh Chang; Jen-Shiang K. Yu; Gene-Hsiang Lee; Yu Wang; Ting-Shen Kuo
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	12534 - 12535
a	13.0147 ± 0.0015 Å
b	14.9375 ± 0.0017 Å
c	19.169 ± 0.002 Å
α	70.483 ± 0.003°
β	83.999 ± 0.003°
γ	88.553 ± 0.002°
Cell volume	3493 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1244
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
178795 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49.	4104987.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104987.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104987.cif
30164	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104987 via cif-deposit CGI script.	4104987.cif