6(C~60~H~70~N~2~O~4~Ti), 0.5(C~8~H~20~), 8(C~4~H~10~O), O

Sample Originator: Manfred Bochmann^a.

Data Collection: Peter N. Horton^b and Michael B. Hursthouse^b

Structure Determination: Peter N. Horton^b.

University of East Anglia^a
University of Southampton^b

C₆₆H₈₅N₂O_5.50Ti

InChI=1/6C27H29NO.4C4H10O.6C3H7O.C3H8.C2H6O.3CH4.H2O.3Ti.3H2/c6*1-26(2,3)19-11-12-20-18(15-19)16-22(27(4,5)6)25(29)23(20)24-21-10-8-7-9-17(21)13-14-28-24;4*1-3-5-4-2;6*1-3(2)4;1-3-2;1-2-3;;;;;;;;;;/h6*7-16,29H,1-6H3;4*3-4H2,1-2H3;6*3H,1-2H3;3H2,1-2H3;3H,2H2,1H3;3*1H4;1H2;;;;3*1H/q;;;;;;;;;;6*-1;;;;;;;3*+4;;;/p-6

Controlled Keywords:	homogenous catalysis
Date Created:	03 February 2006
Deposited On:	18 Feb 2010 11:26
Deposited By:	Mr Steve Lamond

Depositor Comments

All hydrogen atoms were fixed. One of the ether molecules was disordered over 2 main sites plus it was placed on an inversion centre, hence the half for the oxygen in the formula

Data collection parameters

Chemical formula	C66 H85 N2 O5.50 Ti
Crystal morphology	Lath
Crystal system	triclinic
Space group symbol	P-1
Cell length a	13.7337(4)
Cell length b	16.2802(5)
Cell length c	42.8540(14)
Cell angle alpha	96.2270(10)
Cell angle beta	91.6590(10)
Cell angle gamma	107.0150(10)
Data collection temperature	120(2)

Refinement results

Solution figure of merit
R Factor (Obs)	0.0941
R Factor (All)	0.1684
Weighted R Factor (Obs)	0.1666
Weighted R Factor (All)	0.2008

Citation: Bochmann, Manfred and Horton, Peter N. and Hursthouse, Michael B. (2006) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1059/)
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