Crystallography Open Database

Information card for entry 2103906

Preview

Coordinates	2103906.cif
Structure factors	2103906.hkl
Original IUCr paper	HTML

Structure parameters

Formula	C17 H32 N4 O4
Calculated formula	C17 H32 N4 O4.0016
Title of publication	Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature
Authors of publication	Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais
Journal of publication	Acta Crystallographica Section B
Year of publication	2003
Journal volume	59
Journal issue	3
Pages of publication	416 - 427
a	9.3593 ± 0.0019 Å
b	29.257 ± 0.006 Å
c	7.2982 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1998.4 ± 0.7 Å³
Cell temperature	323 ± 2 K
Ambient diffraction temperature	323 ± 2 K
Number of distinct elements	4
Space group number	63
Hermann-Mauguin space group symbol	B m m b
Hall space group symbol	-B 2b 2
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.2296
Weighted residual factors for all reflections included in the refinement	0.2438
Goodness-of-fit parameter for all reflections included in the refinement	1.193
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
180899 (current)	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 2/10/39.	2103906.cif 2103906.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.	2103906.cif 2103906.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2103906.cif 2103906.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.	2103906.cif 2103906.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2103906.cif 2103906.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103906.cif 2103906.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).	2103906.cif 2103906.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.	2103906.cif 2103906.hkl
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.	2103906.cif 2103906.hkl
697	2009-05-05	Adding 1667 more Fobs files, ones that have cell constans differenig not more than 0.1% from the cell constants in the coordinate file. The symmetry operators must also match in both files.	2103906.cif 2103906.hkl
397	2008-06-20	Adding new CIF files deposited from Acta-Cryst-B-2001-2003/.	2103906.cif