Crystallography Open Database

Information card for entry 2101286

Preview

Coordinates	2101286.cif
Original IUCr paper	HTML

Structure parameters

Formula	C11 H14 N2 O3
Calculated formula	C11 H14 N2 O3
Title of publication	Electron density study by X-ray and neutron diffraction of an NLO compound: <i>N</i>-(4-nitrophenyl)-<small>L</small>-prolinol. Description of quadratic hyperpolarizability
Authors of publication	Fkyerat, A.; Guelzim, A.; Baert, E.; Paulus, W.; Heger, G.; Zyss, J.; Périgaud, A.
Journal of publication	Acta Crystallographica Section B
Year of publication	1995
Journal volume	51
Journal issue	2
Pages of publication	197 - 209
a	5.164 ± 0.002 Å
b	14.796 ± 0.008 Å
c	7.108 ± 0.005 Å
α	90°
β	105.86 ± 0.03°
γ	90°
Cell volume	522.4 ± 0.5 Å³
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.8308 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
205898 (current)	2018-01-30	cif/2/ Updating space group information and adding the explicit space group operation list in multiple entries.	2101286.cif
190627	2017-01-18	cif/2/10/ (antanas@echidna.ibt.lt) Adding the _atom_site_type_symbol data item in entries 2100765, 2100834, 2100835, 2100874, 2100909, 2100910, 2101286, 2101325, 2101398, 2101453, 2101608, 2101609.	2101286.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2101286.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	2101286.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2101286.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2101286.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2101286.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2101286.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2101286.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2101286.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2101286.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2101286.cif