Crystallography Open Database

Information card for entry 4117082

Preview

Coordinates	4117082.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C13 H10 N4 O4
Calculated formula	C13 H10 N4 O4
SMILES	N(=C\Nc1ccc(cc1)N(=O)=O)/c1ccc(cc1)N(=O)=O
Title of publication	Combined X-ray Diffraction and15N CPMAS NMR Study of Molecular Structure and Proton Order/Disorder Phenomena in Cyclic N,N'-Bisarylformamidine Dimers
Authors of publication	Romana Anulewicz; Iwona Wawer; Tadeusz Marek Krygowski; Ferdinand Männle; Hans-Heinrich Limbach
Journal of publication	Journal of the American Chemical Society
Year of publication	1997
Journal volume	119
Pages of publication	12223 - 12230
a	7.674 ± 0.002 Å
b	8.575 ± 0.002 Å
c	10.489 ± 0.002 Å
α	76.28 ± 0.03°
β	79.46 ± 0.03°
γ	78.13 ± 0.03°
Cell volume	649.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1071
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for all reflections	0.1776
Weighted residual factors for significantly intense reflections	0.1449
Goodness-of-fit parameter for all reflections	0.988
Goodness-of-fit parameter for significantly intense reflections	1.165
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117082.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4117082.cif
178941	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/70.	4117082.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4117082.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4117082.cif
73512	2013-02-20	cif/ Adding structures of 4117082 via cif-deposit CGI script.	4117082.cif