Crystallography Open Database

Information card for entry 2100483

Preview

Coordinates	2100483.cif
Structure factors	2100483.hkl
Original IUCr paper	HTML

Structure parameters

Formula	C5 H12 O4
Calculated formula	C5 H12 O4
SMILES	OCC(CO)(CO)CO
Title of publication	Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study
Authors of publication	Elizabeth A.Zhurova; Vladimir G. Tsirelson; Vladimir V. Zhurov; Adam I. Stash; A. Alan Pinkerton
Journal of publication	Acta Crystallographica Section B
Year of publication	2006
Journal volume	62
Journal issue	3
Pages of publication	513 - 520
a	6.0867 ± 0.0001 Å
b	6.0867 ± 0.0001 Å
c	8.4958 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	314.752 ± 0.017 Å³
Cell temperature	15 ± 1 K
Number of distinct elements	3
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for significantly intense reflections	0.0118
Weighted residual factors for all reflections included in the refinement	0.0116
Goodness-of-fit parameter for all reflections included in the refinement	1.508
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
192320 (current)	2017-02-19	cif/2/10/04/ (antanas@kurmis) Marking atoms 'DUM0', 'DUM1', 'DUM2' and 'DUM3' as dummy atoms in entry 2100483.	2100483.cif 2100483.hkl
192319	2017-02-19	cif/2/10/04/ (antanas@kurmis) Adding the _atom_site_type_symbol data item in entry 2100483.	2100483.cif 2100483.hkl
180872	2016-04-02	hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/04.	2100483.cif 2100483.hkl
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.	2100483.cif 2100483.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2100483.cif 2100483.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2100483.cif 2100483.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2100483.cif 2100483.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2100483.cif 2100483.hkl
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).	2100483.cif 2100483.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2100483.cif 2100483.hkl
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.	2100483.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.	2100483.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2100483.cif
156	2008-02-24	Depositing the processed CIF files from the Acta-Cryst-B-2006/ issues 3-6.	2100483.cif