Crystallography Open Database

Information card for entry 4072179

Preview

Coordinates	4072179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H46 F12 Mo N2 O2
Calculated formula	C33 H46 F12 Mo N2 O2
SMILES	[Mo]1(=Nc2c(CCC(C=1)(C)C)cc(cc2C(C)C)C(C)C)([N]12CCC(CC1)CC2)(OC(C)(C(F)(F)F)C(F)(F)F)OC(C)(C(F)(F)F)C(F)(F)F
Title of publication	Synthesis, Properties, and Structure of Tethered Molybdenum Alkylidenes
Authors of publication	Lokare, Kapil S.; Staples, Richard J.; Odom, Aaron L.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	19
Pages of publication	5130
a	17.949 ± 0.002 Å
b	10.2839 ± 0.0012 Å
c	20.216 ± 0.002 Å
α	90°
β	102.473 ± 0.003°
γ	90°
Cell volume	3643.5 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0995
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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
178610 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/21.	4072179.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072179.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072179.cif
44275	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072179, 4072180, 4072181, 4072182 via cif-deposit CGI script.	4072179.cif