Sample Originator: Paul D. Smitha.
Manchester Metropolitan Universitya
University of Southamptonb
C24H29N5NiO3S2
InChI=1/C94H36O5.C3H8.CH4/c1-95-29-17-9-25(10-18-29)89-75-65-55-45-40-35-36-38-39-37(35)42-48-46(40)56(55)66-68-58(48)60-50(42)52-44(39)54-53-43(38)51-49-41(36)47(45)57-59(49)69-71-61(51)63(53)73-74-64(54)62(52)72-70(60)80-78(68)90(76(66)75,26-11-19-30(96-2)20-12-26)86-85(89)87-91(79(69)77(89)67(57)65,27-13-21-31(97-3)22-14-27)81(71)83(73)94-84(74)82(72)92(80,28-15-23-32(98-4)24-16-28)88(86)93(87,94)33-7-5-6-8-34(33)99-94;1-3-2;/h5-24,85-88H,1-4H3;3H2,1-2H3;1H4/t85-,86+,87+,88-,89+,90-,91+,92-,93-,94-;;
| Identification Number: | 10.5258/ecrystals/906 |
|---|
| Controlled Keywords: | nickel compounds, chelates |
|---|
| Date Created: | 10 February 2004 |
|---|
| Deposited On: | 08 Nov 2013 16:37 |
|---|
| Deposited By: | Mr Steve Lamond |
|---|
Data collection parameters
| Chemical formula | C97 H38 O5 |
| Crystal morphology | |
| Crystal system | Orthorhombic |
| Space group symbol | Pccn |
| Cell length a | 20.4346(3) |
| Cell length b | 31.7982(5) |
| Cell length c | 17.2829(2) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0680 |
| R Factor (All) | 0.1261 |
| Weighted R Factor (Obs) | 0.1631 |
| Weighted R Factor (All) | 0.1929 |
Citation: Smith, Paul D. and Coles, Simon J. and Hursthouse, Michael B. (2004) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/906)
Export as: oreChem EndNote BibTeX ASCII Citation
