Crystallography Open Database

Information card for entry 1100991

Preview

Coordinates	1100991.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	1,4-diureidoalkane
Formula	C6 H14 N4 O2
Calculated formula	C6 H14 N4 O2
SMILES	NC(=O)NCCCCNC(=O)N
Title of publication	Three-dimensional supramolecular assembly having infinite two-dimensional interlocking networks built up only from simple and non-rigid organic molecules via hydrogen bonds. Crystal structures of α,ω-diureidoalkanes H~2~N(CO)NH–(CH~2~)n–NH(CO)NH~2~ with n=4 and 5
Authors of publication	Eda, Kazuo; Okazaki, Tadashi; Yamamura, Kimiaki; Hashimoto, Masao
Journal of publication	Journal of Molecular Structure
Year of publication	2005
Journal volume	752
Journal issue	1-3
Pages of publication	93 - 97
a	13.092 ± 0.003 Å
b	7.247 ± 0.0018 Å
c	9.288 ± 0.002 Å
α	90°
β	103.348 ± 0.004°
γ	90°
Cell volume	857.4 ± 0.4 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301773 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/10 Each referenced PubChem compound corresponds to the full crystal structure.	1100991.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1100991.cif
175107	2016-01-27	cif/1/10/ (antanas@kurmis) Adding full bibliography for entries 1100991, 1100994.	1100991.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100991.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	1100991.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.	1100991.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	1100991.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	1100991.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100991.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	1100991.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	1100991.cif