Crystallography Open Database

Information card for entry 4067690

Preview

Coordinates	4067690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 Mo O P2
Calculated formula	C42 H36 Mo O P2
SMILES	[Mo]1234567([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#Cc1ccc(cc1)C=O)[CH]1=[CH]2[CH]3=[CH]4C5[CH]6=[CH]71
Title of publication	Spectroscopic Properties and Electronic Structure of the Cycloheptatrienyl Molybdenum Alkynyl Complexes [Mo(C\τb CR)(Ph2PCH2CH2PPh2)(η-C7H7)]n+(n= 0 or 1; R =But, Fc, CO2Me, or C6H4-4-X, X = NH2, OMe, Me, H, CHO, CO2Me)
Authors of publication	Brown, Neil J.; Collison, David; Edge, Ruth; Fitzgerald, Emma C.; Helliwell, Madeleine; Howard, Judith A. K.; Lancashire, Hannah N.; Low, Paul J.; McDouall, Joseph J. W.; Raftery, James; Smith, Charlene A.; Yufit, Dmitry S.; Whiteley, Mark W.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	5
Pages of publication	1261
a	9.7255 ± 0.0003 Å
b	10.1112 ± 0.0003 Å
c	18.3099 ± 0.0005 Å
α	79.663 ± 0.01°
β	83.21 ± 0.02°
γ	70.905 ± 0.01°
Cell volume	1670.41 ± 0.14 Å³
Cell temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178567 (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 4/06/76.	4067690.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067690.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067690.cif
34265	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067687, 4067688, 4067689, 4067690, 4067691, 4067692 via cif-deposit CGI script.	4067690.cif