Crystallography Open Database

Information card for entry 4067691

Preview

Coordinates	4067691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H38 Mo O2 P2
Calculated formula	C43 H38 Mo O2 P2
SMILES	[Mo]1234567([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#Cc1ccc(cc1)C(=O)OC)[CH]1=[CH]7C6[CH]5=[CH]4[CH]3=[CH]21
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	21.834 ± 0.002 Å
b	9.409 ± 0.001 Å
c	17.5983 ± 0.0019 Å
α	90°
β	109.75 ± 0.03°
γ	90°
Cell volume	3402.7 ± 0.9 Å³
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4067691.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067691.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067691.cif
34265	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067687, 4067688, 4067689, 4067690, 4067691, 4067692 via cif-deposit CGI script.	4067691.cif