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01SRC138(546) - C48H49Cl10IrN2OP (C45H45N2OPIr . 2CHCl3 . CH2Cl2 . 2Cl)

Sample Originator: Martin B. Smitha.

Data Collection: Mark E. Lightb and Michael B. Hursthouseb

Structure Determination: Mark E. Lightb.

Loughborough Universitya
University of Southamptonb

C48H49Cl10IrN2OP (C45H45N2OPIr . 2CHCl3 . CH2Cl2 . 2Cl)

InChI=1/C35H32N2OP.C10H15.2CH4O.2ClH.Ir/c1-24-21-32-33(22-25(24)2)37-31(23-30(36-32)28-17-9-11-19-34(28)38)29-18-10-12-20-35(29)39(26-13-5-3-6-14-26)27-15-7-4-8-16-27;1-6-7(2)9(4)10(5)8(6)3;2*1-2;;;/h3-23,30-31,36-38H,1-2H3;1-5H3;2*2H,1H3;2*1H;/t30?,31-;;;;;;/m0....../s1

Date Created:05 March 2001
Deposited On:23 Dec 2014 13:10
Deposited By:Mr Steve Lamond

Data collection parameters

Chemical formulaC47 H54 Cl2 Ir N2 O3 P
Crystal morphology
Crystal systemTriclinic
Space group symbolP-1
Cell length a10.4777(4)
Cell length b10.9221(3)
Cell length c19.7314(8)
Cell angle alpha97.1510(16)
Cell angle beta92.3640(15)
Cell angle gamma97.7630(15)
Data collection temperature150(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0627
R Factor (All)0.0965
Weighted R Factor (Obs)0.1282
Weighted R Factor (All)0.1374

Citation: Smith, Martin B. and Light, Mark E. and Hursthouse, Michael B. (2001) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/723/)
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Available Files

Final Result

01SRC138.cif22k
01SRC138.cml15k

Validation

01SRC138_checkcif.htm9k

Refinement

01SRC138.res13k

Processing

01SRC138.HKL2104k
01SRC138.HTM6k

Other Files

01SRC138.DOC1072k
01SRC138.inchi4k
01SRC138.mol8k
01SRC138_ellipsoid.gif22k

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