Crystallography Open Database

Information card for entry 1100994

Preview

Coordinates	1100994.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	1,5-diureidoalkane
Formula	C7 H16 N4 O2
Calculated formula	C7 H16 N4 O2
SMILES	NC(=O)NCCCCCNC(=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	8.2002 ± 0.0014 Å
b	13.084 ± 0.002 Å
c	9.2354 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	990.8 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1100994.cif
277831	2022-09-14	cif/1 Added space group information derived from the space group operation list using the 'cif_filter' program.	1100994.cif
175107	2016-01-27	cif/1/10/ (antanas@kurmis) Adding full bibliography for entries 1100991, 1100994.	1100994.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100994.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' ) &	1100994.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.	1100994.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/'	1100994.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100994.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.	1100994.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)	1100994.cif