Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514929
Preview
Coordinates | 1514929.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H34 Cl0 N2 O8 |
---|---|
Calculated formula | C24 H34 N2 O8 |
SMILES | C1[NH+](CCN(C1)CCO)CCO.O=C([C@H](O)c1ccccc1)[O-].c1ccccc1[C@H](O)C(=O)O |
Title of publication | Matrixes in UV-MALDI mass spectrometry ‒ crystals of organic salts versus co-crystals of neutral polyfunctional carboxylic acids |
Authors of publication | Ivanova, Bojidarka B. |
Journal of publication | Analytical Methods |
Year of publication | 2012 |
Journal volume | 4 |
Journal issue | 8 |
Pages of publication | 2247 |
a | 7.711 ± 0.003 Å |
b | 12.974 ± 0.006 Å |
c | 23.865 ± 0.011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2387.5 ± 1.8 Å3 |
Cell temperature | 199 ± 2 K |
Ambient diffraction temperature | 199 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.1227 |
Residual factor for significantly intense reflections | 0.1047 |
Weighted residual factors for significantly intense reflections | 0.2195 |
Weighted residual factors for all reflections included in the refinement | 0.2338 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Duplicate of | 1513044 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514929.cif |
124583 | 2014-10-05 | cif/1/ (saulius@koala.ibt.lt) Removing Professor Michael Spiteller's name from the authors' list as requested in the addendum: http://www.rsc.org/suppdata/ay/c2/c2ay25090j/addition.htm |
1514929.cif |
124582 | 2014-10-05 | cif/1/ (saulius@koala.ibt.lt) Removing incorrect chmical name data from the rest of the 10.1039/C2AY25090J strctures. |
1514929.cif |
124580 | 2014-10-05 | cif/ (saulius@koala.ibt.lt) Marking 35 COD entries as duplicates. The selected entries differ in DOI case (they were admitted to COD due to the former bug in the cod-tools packages), but have identical unit cells and chemical formulae: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi and binary d1.doi != binary d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.file > d2.file and d1.duplicateof is null and d2.duplicateof is null and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ | awk '{print $1, $3}' \ | xargs -i sh -c ' ID1=$(echo {} | awk "{print \$1}"); \ ID2=$(echo {} | awk "{print \$2}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $(codid2file $ID1)' |
1514929.cif |
110789 | 2014-04-20 | cif/ Adding structures of 1514927, 1514928, 1514929, 1514930, 1514931 via cif-deposit CGI script. |
1514929.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.